7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium

C216H238Cl4N27O10S16+9 — CID 158128569

IUPAC7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium
SMILESCC(=O)SCCN(C)c1ccc(/C=C/c2n(C)c3ccccc3[n+]2C)cc1.CN(C)C(=O)SCCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1.CN(C)c1ccc(/C=C/c2sc3cc(Cl)ccc3[n+]2CCSSCC[n+]2c(/C=C/c3ccc(N(C)C)c4ccccc34)sc3cc(Cl)ccc32)c2ccccc12.CN(CCS)c1ccc(/C=C/c2n(C)c(Cl)c(Cl)[n+]2C)cc1.CN(CCSS(=O)(=O)[O-])c1ccc(/C=C/c2oc3ccccc3[n+]2C)cc1.CN(CCSS(=O)(=O)[O-])c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1.CN1CC[N+](C)=C1SCCN(C)c1ccc(/C=C/c2oc3ccccc3[n+]2C)cc1.C[n+]1c(/C=C/c2cc3c4c(c2)CCCN4CCC3)n(CCSSCCn2c(/C=C/c3cc4c5c(c3)CCCN5CCC4)[n+](C)c3ccccc32)c2ccccc21
InChIInChI=1S/C48H54N6S2.C46H42Cl2N4S4.C24H30N4OS.C22H26N3OS2.C22H26N3OS.C19H20N2O4S2.C19H20N2O3S3.C16H19Cl2N3S/c1-49-41-15-3-5-17-43(41)53(45(49)21-19-35-31-37-11-7-23-51-24-8-12-38(32-35)47(37)51)27-29-55-56-30-28-54-44-18-6-4-16-42(44)50(2)46(54)22-20-36-33-39-13-9-25-52-26-10-14-40(34-36)48(39)52;1-49(2)39-19-13-31(35-9-5-7-11-37(35)39)15-23-45-51(41-21-17-33(47)29-43(41)55-45)25-27-53-54-28-26-52-42-22-18-34(48)30-44(42)56-46(52)24-16-32-14-20-40(50(3)4)38-12-8-6-10-36(32)38;1-25(17-18-30-24-26(2)15-16-27(24)3)20-12-9-19(10-13-20)11-14-23-28(4)21-7-5-6-8-22(21)29-23;1-23(2)22(26)27-16-15-24(3)18-12-9-17(10-13-18)11-14-21-25(4)19-7-5-6-8-20(19)28-21;1-17(26)27-16-15-23(2)19-12-9-18(10-13-19)11-14-22-24(3)20-7-5-6-8-21(20)25(22)4;1-20(13-14-26-27(22,23)24)16-10-7-15(8-11-16)9-12-19-21(2)17-5-3-4-6-18(17)25-19;1-20(13-14-25-27(22,23)24)16-10-7-15(8-11-16)9-12-19-21(2)17-5-3-4-6-18(17)26-19;1-19(10-11-22)13-7-4-12(5-8-13)6-9-14-20(2)15(17)16(18)21(14)3/h3-6,15-22,31-34H,7-14,23-30H2,1-2H3;5-24,29-30H,25-28H2,1-4H3;5-14H,15-18H2,1-4H3;5-14H,15-16H2,1-4H3;5-14H,15-16H2,1-4H3;2*3-12H,13-14H2,1-2H3;4-9H,10-11H2,1-3H3/q3*+2;2*+1;;;/p+1
InChIKeyFSMHQZVDAXGWEO-UHFFFAOYSA-O
MW4027.34 g/mol
LogP44.38
Rot. Bonds61

About 7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium

7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium (PubChem CID 158128569) has the molecular formula C216H238Cl4N27O10S16+9 and a molecular weight of 4027.34 g/mol. Its IUPAC name is 7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium
PubChem CID158128569
Molecular FormulaC216H238Cl4N27O10S16+9
Molecular Weight4027.34 g/mol
Exact Mass4021.32
IUPAC Name7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium
SMILESCC(=O)SCCN(C)c1ccc(/C=C/c2n(C)c3ccccc3[n+]2C)cc1.CN(C)C(=O)SCCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1.CN(C)c1ccc(/C=C/c2sc3cc(Cl)ccc3[n+]2CCSSCC[n+]2c(/C=C/c3ccc(N(C)C)c4ccccc34)sc3cc(Cl)ccc32)c2ccccc12.CN(CCS)c1ccc(/C=C/c2n(C)c(Cl)c(Cl)[n+]2C)cc1.CN(CCSS(=O)(=O)[O-])c1ccc(/C=C/c2oc3ccccc3[n+]2C)cc1.CN(CCSS(=O)(=O)[O-])c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1.CN1CC[N+](C)=C1SCCN(C)c1ccc(/C=C/c2oc3ccccc3[n+]2C)cc1.C[n+]1c(/C=C/c2cc3c4c(c2)CCCN4CCC3)n(CCSSCCn2c(/C=C/c3cc4c5c(c3)CCCN5CCC4)[n+](C)c3ccccc32)c2ccccc21
InChIInChI=1S/C48H54N6S2.C46H42Cl2N4S4.C24H30N4OS.C22H26N3OS2.C22H26N3OS.C19H20N2O4S2.C19H20N2O3S3.C16H19Cl2N3S/c1-49-41-15-3-5-17-43(41)53(45(49)21-19-35-31-37-11-7-23-51-24-8-12-38(32-35)47(37)51)27-29-55-56-30-28-54-44-18-6-4-16-42(44)50(2)46(54)22-20-36-33-39-13-9-25-52-26-10-14-40(34-36)48(39)52;1-49(2)39-19-13-31(35-9-5-7-11-37(35)39)15-23-45-51(41-21-17-33(47)29-43(41)55-45)25-27-53-54-28-26-52-42-22-18-34(48)30-44(42)56-46(52)24-16-32-14-20-40(50(3)4)38-12-8-6-10-36(32)38;1-25(17-18-30-24-26(2)15-16-27(24)3)20-12-9-19(10-13-20)11-14-23-28(4)21-7-5-6-8-22(21)29-23;1-23(2)22(26)27-16-15-24(3)18-12-9-17(10-13-18)11-14-21-25(4)19-7-5-6-8-20(19)28-21;1-17(26)27-16-15-23(2)19-12-9-18(10-13-19)11-14-22-24(3)20-7-5-6-8-21(20)25(22)4;1-20(13-14-26-27(22,23)24)16-10-7-15(8-11-16)9-12-19-21(2)17-5-3-4-6-18(17)25-19;1-20(13-14-25-27(22,23)24)16-10-7-15(8-11-16)9-12-19-21(2)17-5-3-4-6-18(17)26-19;1-19(10-11-22)13-7-4-12(5-8-13)6-9-14-20(2)15(17)16(18)21(14)3/h3-6,15-22,31-34H,7-14,23-30H2,1-2H3;5-24,29-30H,25-28H2,1-4H3;5-14H,15-18H2,1-4H3;5-14H,15-16H2,1-4H3;5-14H,15-16H2,1-4H3;2*3-12H,13-14H2,1-2H3;4-9H,10-11H2,1-3H3/q3*+2;2*+1;;;/p+1
InChIKeyFSMHQZVDAXGWEO-UHFFFAOYSA-O
XLogP44.38
TPSA275.23 Ų
H-Bond Donors1
H-Bond Acceptors39
Rotatable Bonds61
Heavy Atoms273
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004027.34
LogP ≤ 544.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1039

Analyze 7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium?
The IUPAC name of 7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium (CID 158128569) is 7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium.
What is the SMILES notation for 7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium?
The canonical SMILES for 7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium is CC(=O)SCCN(C)c1ccc(/C=C/c2n(C)c3ccccc3[n+]2C)cc1.CN(C)C(=O)SCCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1.CN(C)c1ccc(/C=C/c2sc3cc(Cl)ccc3[n+]2CCSSCC[n+]2c(/C=C/c3ccc(N(C)C)c4ccccc34)sc3cc(Cl)ccc32)c2ccccc12.CN(CCS)c1ccc(/C=C/c2n(C)c(Cl)c(Cl)[n+]2C)cc1.CN(CCSS(=O)(=O)[O-])c1ccc(/C=C/c2oc3ccccc3[n+]2C)cc1.CN(CCSS(=O)(=O)[O-])c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1.CN1CC[N+](C)=C1SCCN(C)c1ccc(/C=C/c2oc3ccccc3[n+]2C)cc1.C[n+]1c(/C=C/c2cc3c4c(c2)CCCN4CCC3)n(CCSSCCn2c(/C=C/c3cc4c5c(c3)CCCN5CCC4)[n+](C)c3ccccc32)c2ccccc21.
What is the InChIKey of 7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium?
The InChIKey is FSMHQZVDAXGWEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H54N6S2.C46H42Cl2N4S4.C24H30N4OS.C22H26N3OS2.C22H26N3OS.C19H20N2O4S2.C19H20N2O3S3.C16H19Cl2N3S/c1-49-41-15-3-5-17-43(41)53(45(49)21-19-35-31-37-11-7-23-51-24-8-12-38(32-35)47(37)51)27-29-55-56-30-28-54-44-18-6-4-16-42(44)50(2)46(54)22-20-36-33-39-13-9-25-52-26-10-14-40(34-36)48(39)52;1-49(2)39-19-13-31(35-9-5-7-11-37(35)39)15-23-45-51(41-21-17-33(47)29-43(41)55-45)25-27-53-54-28-26-52-42-22-18-34(48)30-44(42)56-46(52)24-16-32-14-20-40(50(3)4)38-12-8-6-10-36(32)38;1-25(17-18-30-24-26(2)15-16-27(24)3)20-12-9-19(10-13-20)11-14-23-28(4)21-7-5-6-8-22(21)29-23;1-23(2)22(26)27-16-15-24(3)18-12-9-17(10-13-18)11-14-21-25(4)19-7-5-6-8-20(19)28-21;1-17(26)27-16-15-23(2)19-12-9-18(10-13-19)11-14-22-24(3)20-7-5-6-8-21(20)25(22)4;1-20(13-14-26-27(22,23)24)16-10-7-15(8-11-16)9-12-19-21(2)17-5-3-4-6-18(17)25-19;1-20(13-14-25-27(22,23)24)16-10-7-15(8-11-16)9-12-19-21(2)17-5-3-4-6-18(17)26-19;1-19(10-11-22)13-7-4-12(5-8-13)6-9-14-20(2)15(17)16(18)21(14)3/h3-6,15-22,31-34H,7-14,23-30H2,1-2H3;5-24,29-30H,25-28H2,1-4H3;5-14H,15-18H2,1-4H3;5-14H,15-16H2,1-4H3;5-14H,15-16H2,1-4H3;2*3-12H,13-14H2,1-2H3;4-9H,10-11H2,1-3H3/q3*+2;2*+1;;;/p+1.
What are the key properties of 7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium?
7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium has a molecular weight of 4027.34 g/mol, XLogP of 44.38, 61 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-[1-[2-[2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-3-methylbenzimidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]-3-methylbenzimidazol-3-ium-2-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;4-[(E)-2-[6-chloro-3-[2-[2-[6-chloro-2-[(E)-2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethyldisulfanyl]ethyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine;2-[4-[(E)-2-(4,5-dichloro-1,3-dimethylimidazol-1-ium-2-yl)ethenyl]-N-methylanilino]ethanethiol;S-[2-[4-[(E)-2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethenyl]-N-methylanilino]ethyl] ethanethioate;N-[2-[(1,3-dimethyl-4,5-dihydroimidazol-1-ium-2-yl)sulfanyl]ethyl]-N-methyl-4-[(E)-2-(3-methyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline;S-[2-[N-methyl-4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]ethyl] N,N-dimethylcarbamothioate;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzothiazol-3-ium;3-methyl-2-[(E)-2-[4-[methyl(2-sulfonatosulfanylethyl)amino]phenyl]ethenyl]-1,3-benzoxazol-3-ium is sourced from PubChem (CID 158128569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).