2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium

C230H272N24O10S12+12 — CID 158037677

IUPAC2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
SMILESC(=C/c1cccc[n+]1CCSSCC[n+]1ccccc1/C=C/c1ccc(N2CCCC2)cc1)\c1ccc(N2CCCC2)cc1.C/C(=C\c1ccc(N(C)CCO)cc1C)c1cccc[n+]1CCSSCC[n+]1ccccc1/C(C)=C/c1ccc(N(C)CCO)cc1C.CN(C)c1ccc(/C=C/c2cccc[n+]2CCSSCC[n+]2ccccc2/C=C/c2ccc(N(C)C)c3ccccc23)c2ccccc12.CN1CCOc2cc(/C=C/c3cccc[n+]3CCSSCC[n+]3ccccc3/C=C/c3ccc4c(c3)OCCN4C)ccc21.COc1cc(N(C)C)ccc1/C=C/c1cccc[n+]1CCSSCC[n+]1ccccc1/C=C/c1ccc(N(C)C)cc1OC.OCCN(CCO)c1ccc(/C=C/c2cccc[n+]2CCSSCC[n+]2ccccc2/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C42H44N4S2.C40H52N4O2S2.C38H48N4O4S2.C38H44N4S2.C36H40N4O2S2.C36H44N4O2S2/c1-43(2)41-25-21-33(37-15-5-7-17-39(37)41)19-23-35-13-9-11-27-45(35)29-31-47-48-32-30-46-28-12-10-14-36(46)24-20-34-22-26-42(44(3)4)40-18-8-6-16-38(34)40;1-31-29-37(41(5)19-23-45)15-13-35(31)27-33(3)39-11-7-9-17-43(39)21-25-47-48-26-22-44-18-10-8-12-40(44)34(4)28-36-14-16-38(30-32(36)2)42(6)20-24-46;43-27-21-41(22-28-44)37-15-9-33(10-16-37)7-13-35-5-1-3-19-39(35)25-31-47-48-32-26-40-20-4-2-6-36(40)14-8-34-11-17-38(18-12-34)42(23-29-45)24-30-46;1-3-23-41(35(9-1)17-11-33-13-19-37(20-14-33)39-25-5-6-26-39)29-31-43-44-32-30-42-24-4-2-10-36(42)18-12-34-15-21-38(22-16-34)40-27-7-8-28-40;1-37-19-23-41-35-27-29(11-15-33(35)37)9-13-31-7-3-5-17-39(31)21-25-43-44-26-22-40-18-6-4-8-32(40)14-10-30-12-16-34-36(28-30)42-24-20-38(34)2;1-37(2)33-19-15-29(35(27-33)41-5)13-17-31-11-7-9-21-39(31)23-25-43-44-26-24-40-22-10-8-12-32(40)18-14-30-16-20-34(38(3)4)28-36(30)42-6/h5-28H,29-32H2,1-4H3;7-18,27-30,45-46H,19-26H2,1-6H3;1-20,43-46H,21-32H2;1-4,9-24H,5-8,25-32H2;3-18,27-28H,19-26H2,1-2H3;7-22,27-28H,23-26H2,1-6H3/q6*+2
InChIKeyFHYPCUVSQDFSFL-UHFFFAOYSA-N
MW3917.67 g/mol
LogP41.39
Rot. Bonds90

About 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium

2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium (PubChem CID 158037677) has the molecular formula C230H272N24O10S12+12 and a molecular weight of 3917.67 g/mol. Its IUPAC name is 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium.

Molecular Properties

Compound Name2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
PubChem CID158037677
Molecular FormulaC230H272N24O10S12+12
Molecular Weight3917.67 g/mol
Exact Mass3913.81
IUPAC Name2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
SMILESC(=C/c1cccc[n+]1CCSSCC[n+]1ccccc1/C=C/c1ccc(N2CCCC2)cc1)\c1ccc(N2CCCC2)cc1.C/C(=C\c1ccc(N(C)CCO)cc1C)c1cccc[n+]1CCSSCC[n+]1ccccc1/C(C)=C/c1ccc(N(C)CCO)cc1C.CN(C)c1ccc(/C=C/c2cccc[n+]2CCSSCC[n+]2ccccc2/C=C/c2ccc(N(C)C)c3ccccc23)c2ccccc12.CN1CCOc2cc(/C=C/c3cccc[n+]3CCSSCC[n+]3ccccc3/C=C/c3ccc4c(c3)OCCN4C)ccc21.COc1cc(N(C)C)ccc1/C=C/c1cccc[n+]1CCSSCC[n+]1ccccc1/C=C/c1ccc(N(C)C)cc1OC.OCCN(CCO)c1ccc(/C=C/c2cccc[n+]2CCSSCC[n+]2ccccc2/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C42H44N4S2.C40H52N4O2S2.C38H48N4O4S2.C38H44N4S2.C36H40N4O2S2.C36H44N4O2S2/c1-43(2)41-25-21-33(37-15-5-7-17-39(37)41)19-23-35-13-9-11-27-45(35)29-31-47-48-32-30-46-28-12-10-14-36(46)24-20-34-22-26-42(44(3)4)40-18-8-6-16-38(34)40;1-31-29-37(41(5)19-23-45)15-13-35(31)27-33(3)39-11-7-9-17-43(39)21-25-47-48-26-22-44-18-10-8-12-40(44)34(4)28-36-14-16-38(30-32(36)2)42(6)20-24-46;43-27-21-41(22-28-44)37-15-9-33(10-16-37)7-13-35-5-1-3-19-39(35)25-31-47-48-32-26-40-20-4-2-6-36(40)14-8-34-11-17-38(18-12-34)42(23-29-45)24-30-46;1-3-23-41(35(9-1)17-11-33-13-19-37(20-14-33)39-25-5-6-26-39)29-31-43-44-32-30-42-24-4-2-10-36(42)18-12-34-15-21-38(22-16-34)40-27-7-8-28-40;1-37-19-23-41-35-27-29(11-15-33(35)37)9-13-31-7-3-5-17-39(31)21-25-43-44-26-22-40-18-6-4-8-32(40)14-10-30-12-16-34-36(28-30)42-24-20-38(34)2;1-37(2)33-19-15-29(35(27-33)41-5)13-17-31-11-7-9-21-39(31)23-25-43-44-26-24-40-22-10-8-12-32(40)18-14-30-16-20-34(38(3)4)28-36(30)42-6/h5-28H,29-32H2,1-4H3;7-18,27-30,45-46H,19-26H2,1-6H3;1-20,43-46H,21-32H2;1-4,9-24H,5-8,25-32H2;3-18,27-28H,19-26H2,1-2H3;7-22,27-28H,23-26H2,1-6H3/q6*+2
InChIKeyFHYPCUVSQDFSFL-UHFFFAOYSA-N
XLogP41.39
TPSA243.74 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds90
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003917.67
LogP ≤ 541.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
The IUPAC name of 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium (CID 158037677) is 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium.
What is the SMILES notation for 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
The canonical SMILES for 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium is C(=C/c1cccc[n+]1CCSSCC[n+]1ccccc1/C=C/c1ccc(N2CCCC2)cc1)\c1ccc(N2CCCC2)cc1.C/C(=C\c1ccc(N(C)CCO)cc1C)c1cccc[n+]1CCSSCC[n+]1ccccc1/C(C)=C/c1ccc(N(C)CCO)cc1C.CN(C)c1ccc(/C=C/c2cccc[n+]2CCSSCC[n+]2ccccc2/C=C/c2ccc(N(C)C)c3ccccc23)c2ccccc12.CN1CCOc2cc(/C=C/c3cccc[n+]3CCSSCC[n+]3ccccc3/C=C/c3ccc4c(c3)OCCN4C)ccc21.COc1cc(N(C)C)ccc1/C=C/c1cccc[n+]1CCSSCC[n+]1ccccc1/C=C/c1ccc(N(C)C)cc1OC.OCCN(CCO)c1ccc(/C=C/c2cccc[n+]2CCSSCC[n+]2ccccc2/C=C/c2ccc(N(CCO)CCO)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
The InChIKey is FHYPCUVSQDFSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N4S2.C40H52N4O2S2.C38H48N4O4S2.C38H44N4S2.C36H40N4O2S2.C36H44N4O2S2/c1-43(2)41-25-21-33(37-15-5-7-17-39(37)41)19-23-35-13-9-11-27-45(35)29-31-47-48-32-30-46-28-12-10-14-36(46)24-20-34-22-26-42(44(3)4)40-18-8-6-16-38(34)40;1-31-29-37(41(5)19-23-45)15-13-35(31)27-33(3)39-11-7-9-17-43(39)21-25-47-48-26-22-44-18-10-8-12-40(44)34(4)28-36-14-16-38(30-32(36)2)42(6)20-24-46;43-27-21-41(22-28-44)37-15-9-33(10-16-37)7-13-35-5-1-3-19-39(35)25-31-47-48-32-26-40-20-4-2-6-36(40)14-8-34-11-17-38(18-12-34)42(23-29-45)24-30-46;1-3-23-41(35(9-1)17-11-33-13-19-37(20-14-33)39-25-5-6-26-39)29-31-43-44-32-30-42-24-4-2-10-36(42)18-12-34-15-21-38(22-16-34)40-27-7-8-28-40;1-37-19-23-41-35-27-29(11-15-33(35)37)9-13-31-7-3-5-17-39(31)21-25-43-44-26-22-40-18-6-4-8-32(40)14-10-30-12-16-34-36(28-30)42-24-20-38(34)2;1-37(2)33-19-15-29(35(27-33)41-5)13-17-31-11-7-9-21-39(31)23-25-43-44-26-24-40-22-10-8-12-32(40)18-14-30-16-20-34(38(3)4)28-36(30)42-6/h5-28H,29-32H2,1-4H3;7-18,27-30,45-46H,19-26H2,1-6H3;1-20,43-46H,21-32H2;1-4,9-24H,5-8,25-32H2;3-18,27-28H,19-26H2,1-2H3;7-22,27-28H,23-26H2,1-6H3/q6*+2.
What are the key properties of 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium has a molecular weight of 3917.67 g/mol, XLogP of 41.39, 90 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;4-methyl-7-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[2-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium is sourced from PubChem (CID 158037677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).