2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate

C340H418N40O14S16+18 — CID 162020669

IUPAC2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate
SMILESCN(C)c1ccc(/C=C/c2cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.CN(C)c1ccc(/C=C/c2cc[n+](CCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCC[n+]3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.CN(C)c1ccc(/C=C/c2cc[n+](CCCOC(=O)CSSCC(=O)OCCC[n+]3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.CN(C)c1ccc2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6cc(N(C)C)ccc6c5)cc4)cc3)ccc2c1.CN(CCSSCCN(C)C(=O)C[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1)C(=O)C[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.Cc1cc(/C=C/c2ccc(N3CCCC3)cc2)cc(C)[n+]1CCSSCC[n+]1c(C)cc(/C=C/c2ccc(N3CCCC3)cc2)cc1C.Cc1cc(/C=C/c2ccc(N3CCCC3)cc2)cc[n+]1CCCOC(=O)CSSCC(=O)OCCC[n+]1ccc(/C=C/c2ccc(N3CCCC3)cc2)cc1C.O=C(C[n+]1ccc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc1)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc1
InChIInChI=1S/C46H52N6O2S2.C46H68N6S2.C46H56N4O4S2.C42H44N4S2.C42H52N4S2.C40H50N6O2S2.C40H48N4O4S2.C38H44N6O2S2/c53-43(33-49-23-13-35(14-24-49)9-11-37-29-39-5-1-19-51-20-2-6-40(30-37)45(39)51)47-17-27-55-56-28-18-48-44(54)34-50-25-15-36(16-26-50)10-12-38-31-41-7-3-21-52-22-4-8-42(32-38)46(41)52;1-47(2)45-21-17-41(18-22-45)13-15-43-25-31-49(32-26-43)29-9-11-35-51(5,6)37-39-53-54-40-38-52(7,8)36-12-10-30-50-33-27-44(28-34-50)16-14-42-19-23-46(24-20-42)48(3)4;1-37-33-41(11-9-39-13-17-43(18-14-39)49-23-3-4-24-49)21-29-47(37)27-7-31-53-45(51)35-55-56-36-46(52)54-32-8-28-48-30-22-42(34-38(48)2)12-10-40-15-19-44(20-16-40)50-25-5-6-26-50;1-43(2)41-15-13-37-29-35(9-11-39(37)31-41)7-5-33-17-21-45(22-18-33)25-27-47-48-28-26-46-23-19-34(20-24-46)6-8-36-10-12-40-32-42(44(3)4)16-14-38(40)30-36;1-33-29-39(11-9-37-13-17-41(18-14-37)43-21-5-6-22-43)30-34(2)45(33)25-27-47-48-28-26-46-35(3)31-40(32-36(46)4)12-10-38-15-19-42(20-16-38)44-23-7-8-24-44;1-41(2)37-15-11-33(12-16-37)7-9-35-19-23-45(24-20-35)31-39(47)43(5)27-29-49-50-30-28-44(6)40(48)32-46-25-21-36(22-26-46)10-8-34-13-17-38(18-14-34)42(3)4;1-41(2)37-15-11-33(12-16-37)7-9-35-19-25-43(26-20-35)23-5-29-47-39(45)31-49-50-32-40(46)48-30-6-24-44-27-21-36(22-28-44)10-8-34-13-17-38(18-14-34)42(3)4;1-41(2)35-13-9-31(10-14-35)5-7-33-17-23-43(24-18-33)29-37(45)39-21-27-47-48-28-22-40-38(46)30-44-25-19-34(20-26-44)8-6-32-11-15-36(16-12-32)42(3)4/h9-16,23-26,29-32H,1-8,17-22,27-28,33-34H2;13-28,31-34H,9-12,29-30,35-40H2,1-8H3;9-22,29-30,33-34H,3-8,23-28,31-32,35-36H2,1-2H3;5-24,29-32H,25-28H2,1-4H3;9-20,29-32H,5-8,21-28H2,1-4H3;7-26H,27-32H2,1-6H3;7-22,25-28H,5-6,23-24,29-32H2,1-4H3;5-20,23-26H,21-22,27-30H2,1-4H3/q;+4;5*+2;/p+4
InChIKeyYURZOFAREIXPJN-UHFFFAOYSA-R
MW5802.42 g/mol
LogP58.92
Rot. Bonds136

About 2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate

2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate (PubChem CID 162020669) has the molecular formula C340H418N40O14S16+18 and a molecular weight of 5802.42 g/mol. Its IUPAC name is 2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate.

Molecular Properties

Compound Name2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate
PubChem CID162020669
Molecular FormulaC340H418N40O14S16+18
Molecular Weight5802.42 g/mol
Exact Mass5796.87
IUPAC Name2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate
SMILESCN(C)c1ccc(/C=C/c2cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.CN(C)c1ccc(/C=C/c2cc[n+](CCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCC[n+]3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.CN(C)c1ccc(/C=C/c2cc[n+](CCCOC(=O)CSSCC(=O)OCCC[n+]3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.CN(C)c1ccc2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6cc(N(C)C)ccc6c5)cc4)cc3)ccc2c1.CN(CCSSCCN(C)C(=O)C[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1)C(=O)C[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.Cc1cc(/C=C/c2ccc(N3CCCC3)cc2)cc(C)[n+]1CCSSCC[n+]1c(C)cc(/C=C/c2ccc(N3CCCC3)cc2)cc1C.Cc1cc(/C=C/c2ccc(N3CCCC3)cc2)cc[n+]1CCCOC(=O)CSSCC(=O)OCCC[n+]1ccc(/C=C/c2ccc(N3CCCC3)cc2)cc1C.O=C(C[n+]1ccc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc1)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc1
InChIInChI=1S/C46H52N6O2S2.C46H68N6S2.C46H56N4O4S2.C42H44N4S2.C42H52N4S2.C40H50N6O2S2.C40H48N4O4S2.C38H44N6O2S2/c53-43(33-49-23-13-35(14-24-49)9-11-37-29-39-5-1-19-51-20-2-6-40(30-37)45(39)51)47-17-27-55-56-28-18-48-44(54)34-50-25-15-36(16-26-50)10-12-38-31-41-7-3-21-52-22-4-8-42(32-38)46(41)52;1-47(2)45-21-17-41(18-22-45)13-15-43-25-31-49(32-26-43)29-9-11-35-51(5,6)37-39-53-54-40-38-52(7,8)36-12-10-30-50-33-27-44(28-34-50)16-14-42-19-23-46(24-20-42)48(3)4;1-37-33-41(11-9-39-13-17-43(18-14-39)49-23-3-4-24-49)21-29-47(37)27-7-31-53-45(51)35-55-56-36-46(52)54-32-8-28-48-30-22-42(34-38(48)2)12-10-40-15-19-44(20-16-40)50-25-5-6-26-50;1-43(2)41-15-13-37-29-35(9-11-39(37)31-41)7-5-33-17-21-45(22-18-33)25-27-47-48-28-26-46-23-19-34(20-24-46)6-8-36-10-12-40-32-42(44(3)4)16-14-38(40)30-36;1-33-29-39(11-9-37-13-17-41(18-14-37)43-21-5-6-22-43)30-34(2)45(33)25-27-47-48-28-26-46-35(3)31-40(32-36(46)4)12-10-38-15-19-42(20-16-38)44-23-7-8-24-44;1-41(2)37-15-11-33(12-16-37)7-9-35-19-23-45(24-20-35)31-39(47)43(5)27-29-49-50-30-28-44(6)40(48)32-46-25-21-36(22-26-46)10-8-34-13-17-38(18-14-34)42(3)4;1-41(2)37-15-11-33(12-16-37)7-9-35-19-25-43(26-20-35)23-5-29-47-39(45)31-49-50-32-40(46)48-30-6-24-44-27-21-36(22-28-44)10-8-34-13-17-38(18-14-34)42(3)4;1-41(2)35-13-9-31(10-14-35)5-7-33-17-23-43(24-18-33)29-37(45)39-21-27-47-48-28-22-40-38(46)30-44-25-19-34(20-26-44)8-6-32-11-15-36(16-12-32)42(3)4/h9-16,23-26,29-32H,1-8,17-22,27-28,33-34H2;13-28,31-34H,9-12,29-30,35-40H2,1-8H3;9-22,29-30,33-34H,3-8,23-28,31-32,35-36H2,1-2H3;5-24,29-32H,25-28H2,1-4H3;9-20,29-32H,5-8,21-28H2,1-4H3;7-26H,27-32H2,1-6H3;7-22,25-28H,5-6,23-24,29-32H2,1-4H3;5-20,23-26H,21-22,27-30H2,1-4H3/q;+4;5*+2;/p+4
InChIKeyYURZOFAREIXPJN-UHFFFAOYSA-R
XLogP58.92
TPSA376.14 Ų
H-Bond Donors4
H-Bond Acceptors46
Rotatable Bonds136
Heavy Atoms410
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005802.42
LogP ≤ 558.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1046

Analyze 2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate?
The IUPAC name of 2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate (CID 162020669) is 2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate.
What is the SMILES notation for 2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate?
The canonical SMILES for 2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate is CN(C)c1ccc(/C=C/c2cc[n+](CC(=O)NCCSSCCNC(=O)C[n+]3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.CN(C)c1ccc(/C=C/c2cc[n+](CCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCC[n+]3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.CN(C)c1ccc(/C=C/c2cc[n+](CCCOC(=O)CSSCC(=O)OCCC[n+]3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.CN(C)c1ccc2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6cc(N(C)C)ccc6c5)cc4)cc3)ccc2c1.CN(CCSSCCN(C)C(=O)C[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1)C(=O)C[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.Cc1cc(/C=C/c2ccc(N3CCCC3)cc2)cc(C)[n+]1CCSSCC[n+]1c(C)cc(/C=C/c2ccc(N3CCCC3)cc2)cc1C.Cc1cc(/C=C/c2ccc(N3CCCC3)cc2)cc[n+]1CCCOC(=O)CSSCC(=O)OCCC[n+]1ccc(/C=C/c2ccc(N3CCCC3)cc2)cc1C.O=C(C[n+]1ccc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc1)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2cc3c4c(c2)CCCN4CCC3)cc1.
What is the InChIKey of 2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate?
The InChIKey is YURZOFAREIXPJN-UHFFFAOYSA-R. The full InChI is InChI=1S/C46H52N6O2S2.C46H68N6S2.C46H56N4O4S2.C42H44N4S2.C42H52N4S2.C40H50N6O2S2.C40H48N4O4S2.C38H44N6O2S2/c53-43(33-49-23-13-35(14-24-49)9-11-37-29-39-5-1-19-51-20-2-6-40(30-37)45(39)51)47-17-27-55-56-28-18-48-44(54)34-50-25-15-36(16-26-50)10-12-38-31-41-7-3-21-52-22-4-8-42(32-38)46(41)52;1-47(2)45-21-17-41(18-22-45)13-15-43-25-31-49(32-26-43)29-9-11-35-51(5,6)37-39-53-54-40-38-52(7,8)36-12-10-30-50-33-27-44(28-34-50)16-14-42-19-23-46(24-20-42)48(3)4;1-37-33-41(11-9-39-13-17-43(18-14-39)49-23-3-4-24-49)21-29-47(37)27-7-31-53-45(51)35-55-56-36-46(52)54-32-8-28-48-30-22-42(34-38(48)2)12-10-40-15-19-44(20-16-40)50-25-5-6-26-50;1-43(2)41-15-13-37-29-35(9-11-39(37)31-41)7-5-33-17-21-45(22-18-33)25-27-47-48-28-26-46-23-19-34(20-24-46)6-8-36-10-12-40-32-42(44(3)4)16-14-38(40)30-36;1-33-29-39(11-9-37-13-17-41(18-14-37)43-21-5-6-22-43)30-34(2)45(33)25-27-47-48-28-26-46-35(3)31-40(32-36(46)4)12-10-38-15-19-42(20-16-38)44-23-7-8-24-44;1-41(2)37-15-11-33(12-16-37)7-9-35-19-23-45(24-20-35)31-39(47)43(5)27-29-49-50-30-28-44(6)40(48)32-46-25-21-36(22-26-46)10-8-34-13-17-38(18-14-34)42(3)4;1-41(2)37-15-11-33(12-16-37)7-9-35-19-25-43(26-20-35)23-5-29-47-39(45)31-49-50-32-40(46)48-30-6-24-44-27-21-36(22-28-44)10-8-34-13-17-38(18-14-34)42(3)4;1-41(2)35-13-9-31(10-14-35)5-7-33-17-23-43(24-18-33)29-37(45)39-21-27-47-48-28-22-40-38(46)30-44-25-19-34(20-26-44)8-6-32-11-15-36(16-12-32)42(3)4/h9-16,23-26,29-32H,1-8,17-22,27-28,33-34H2;13-28,31-34H,9-12,29-30,35-40H2,1-8H3;9-22,29-30,33-34H,3-8,23-28,31-32,35-36H2,1-2H3;5-24,29-32H,25-28H2,1-4H3;9-20,29-32H,5-8,21-28H2,1-4H3;7-26H,27-32H2,1-6H3;7-22,25-28H,5-6,23-24,29-32H2,1-4H3;5-20,23-26H,21-22,27-30H2,1-4H3/q;+4;5*+2;/p+4.
What are the key properties of 2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate?
2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate has a molecular weight of 5802.42 g/mol, XLogP of 58.92, 136 rotatable bonds, 4 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;6-[(E)-2-[1-[2-[2-[4-[(E)-2-[6-(dimethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylnaphthalen-2-amine;4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-[2-[2-[4-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide;2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]-methylamino]ethyldisulfanyl]ethyl]-N-methylacetamide;3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate;1-[2-[2-[2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]-2,6-dimethyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium;3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propyl 2-[[2-[3-[2-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]propoxy]-2-oxoethyl]disulfanyl]acetate is sourced from PubChem (CID 162020669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).