2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium

C234H272N24O8S12+12 — CID 157163167

IUPAC2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
SMILESC(=C/c1cc[n+](CCSSCC[n+]2ccc(/C=C/c3ccc(N4CCCC4)cc3)cc2)cc1)\c1ccc(N2CCCC2)cc1.CCN(CCO)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(CC)CCO)cc4C)cc3)cc2)c(C)c1.CN1CCCc2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6c(c5)CCCN6C)cc4)cc3)ccc21.COc1cc(N(C)C)ccc1/C=C/c1cc[n+](CCSSCC[n+]2ccc(/C=C/c3ccc(N(C)C)cc3OC)cc2)cc1.Cn1c2ccccc2c2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6c(c5)c5ccccc5n6C)cc4)cc3)ccc21.OCCN(CCO)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(CCO)CCO)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H40N4S2.C40H52N4O2S2.C38H48N4O4S2.2C38H44N4S2.C36H44N4O2S2/c1-45-41-9-5-3-7-37(41)39-31-35(15-17-43(39)45)13-11-33-19-23-47(24-20-33)27-29-49-50-30-28-48-25-21-34(22-26-48)12-14-36-16-18-44-40(32-36)38-8-4-6-10-42(38)46(44)2;1-5-43(23-27-45)39-13-11-37(33(3)31-39)9-7-35-15-19-41(20-16-35)25-29-47-48-30-26-42-21-17-36(18-22-42)8-10-38-12-14-40(32-34(38)4)44(6-2)24-28-46;43-27-21-41(22-28-44)37-9-5-33(6-10-37)1-3-35-13-17-39(18-14-35)25-31-47-48-32-26-40-19-15-36(16-20-40)4-2-34-7-11-38(12-8-34)42(23-29-45)24-30-46;1-39-19-3-5-35-29-33(11-13-37(35)39)9-7-31-15-21-41(22-16-31)25-27-43-44-28-26-42-23-17-32(18-24-42)8-10-34-12-14-38-36(30-34)6-4-20-40(38)2;1-2-22-41(21-1)37-13-9-33(10-14-37)5-7-35-17-25-39(26-18-35)29-31-43-44-32-30-40-27-19-36(20-28-40)8-6-34-11-15-38(16-12-34)42-23-3-4-24-42;1-37(2)33-13-11-31(35(27-33)41-5)9-7-29-15-19-39(20-16-29)23-25-43-44-26-24-40-21-17-30(18-22-40)8-10-32-12-14-34(38(3)4)28-36(32)42-6/h3-26,31-32H,27-30H2,1-2H3;7-22,31-32,45-46H,5-6,23-30H2,1-4H3;1-20,43-46H,21-32H2;7-18,21-24,29-30H,3-6,19-20,25-28H2,1-2H3;5-20,25-28H,1-4,21-24,29-32H2;7-22,27-28H,23-26H2,1-6H3/q6*+2
InChIKeyAMPJFFXYNUHSPM-UHFFFAOYSA-N
MW3933.71 g/mol
LogP43.34
Rot. Bonds90

About 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium

2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium (PubChem CID 157163167) has the molecular formula C234H272N24O8S12+12 and a molecular weight of 3933.71 g/mol. Its IUPAC name is 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(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-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
PubChem CID157163167
Molecular FormulaC234H272N24O8S12+12
Molecular Weight3933.71 g/mol
Exact Mass3929.82
IUPAC Name2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
SMILESC(=C/c1cc[n+](CCSSCC[n+]2ccc(/C=C/c3ccc(N4CCCC4)cc3)cc2)cc1)\c1ccc(N2CCCC2)cc1.CCN(CCO)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(CC)CCO)cc4C)cc3)cc2)c(C)c1.CN1CCCc2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6c(c5)CCCN6C)cc4)cc3)ccc21.COc1cc(N(C)C)ccc1/C=C/c1cc[n+](CCSSCC[n+]2ccc(/C=C/c3ccc(N(C)C)cc3OC)cc2)cc1.Cn1c2ccccc2c2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6c(c5)c5ccccc5n6C)cc4)cc3)ccc21.OCCN(CCO)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(CCO)CCO)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H40N4S2.C40H52N4O2S2.C38H48N4O4S2.2C38H44N4S2.C36H44N4O2S2/c1-45-41-9-5-3-7-37(41)39-31-35(15-17-43(39)45)13-11-33-19-23-47(24-20-33)27-29-49-50-30-28-48-25-21-34(22-26-48)12-14-36-16-18-44-40(32-36)38-8-4-6-10-42(38)46(44)2;1-5-43(23-27-45)39-13-11-37(33(3)31-39)9-7-35-15-19-41(20-16-35)25-29-47-48-30-26-42-21-17-36(18-22-42)8-10-38-12-14-40(32-34(38)4)44(6-2)24-28-46;43-27-21-41(22-28-44)37-9-5-33(6-10-37)1-3-35-13-17-39(18-14-35)25-31-47-48-32-26-40-19-15-36(16-20-40)4-2-34-7-11-38(12-8-34)42(23-29-45)24-30-46;1-39-19-3-5-35-29-33(11-13-37(35)39)9-7-31-15-21-41(22-16-31)25-27-43-44-28-26-42-23-17-32(18-24-42)8-10-34-12-14-38-36(30-34)6-4-20-40(38)2;1-2-22-41(21-1)37-13-9-33(10-14-37)5-7-35-17-25-39(26-18-35)29-31-43-44-32-30-40-27-19-36(20-28-40)8-6-34-11-15-38(16-12-34)42-23-3-4-24-42;1-37(2)33-13-11-31(35(27-33)41-5)9-7-29-15-19-39(20-16-29)23-25-43-44-26-24-40-21-17-30(18-22-40)8-10-32-12-14-34(38(3)4)28-36(32)42-6/h3-26,31-32H,27-30H2,1-2H3;7-22,31-32,45-46H,5-6,23-30H2,1-4H3;1-20,43-46H,21-32H2;7-18,21-24,29-30H,3-6,19-20,25-28H2,1-2H3;5-20,25-28H,1-4,21-24,29-32H2;7-22,27-28H,23-26H2,1-6H3/q6*+2
InChIKeyAMPJFFXYNUHSPM-UHFFFAOYSA-N
XLogP43.34
TPSA228.66 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds90
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003933.71
LogP ≤ 543.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

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-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(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-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(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-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium (CID 157163167) is 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(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-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(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-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium is C(=C/c1cc[n+](CCSSCC[n+]2ccc(/C=C/c3ccc(N4CCCC4)cc3)cc2)cc1)\c1ccc(N2CCCC2)cc1.CCN(CCO)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(CC)CCO)cc4C)cc3)cc2)c(C)c1.CN1CCCc2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6c(c5)CCCN6C)cc4)cc3)ccc21.COc1cc(N(C)C)ccc1/C=C/c1cc[n+](CCSSCC[n+]2ccc(/C=C/c3ccc(N(C)C)cc3OC)cc2)cc1.Cn1c2ccccc2c2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6c(c5)c5ccccc5n6C)cc4)cc3)ccc21.OCCN(CCO)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(CCO)CCO)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
The InChIKey is AMPJFFXYNUHSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N4S2.C40H52N4O2S2.C38H48N4O4S2.2C38H44N4S2.C36H44N4O2S2/c1-45-41-9-5-3-7-37(41)39-31-35(15-17-43(39)45)13-11-33-19-23-47(24-20-33)27-29-49-50-30-28-48-25-21-34(22-26-48)12-14-36-16-18-44-40(32-36)38-8-4-6-10-42(38)46(44)2;1-5-43(23-27-45)39-13-11-37(33(3)31-39)9-7-35-15-19-41(20-16-35)25-29-47-48-30-26-42-21-17-36(18-22-42)8-10-38-12-14-40(32-34(38)4)44(6-2)24-28-46;43-27-21-41(22-28-44)37-9-5-33(6-10-37)1-3-35-13-17-39(18-14-35)25-31-47-48-32-26-40-19-15-36(16-20-40)4-2-34-7-11-38(12-8-34)42(23-29-45)24-30-46;1-39-19-3-5-35-29-33(11-13-37(35)39)9-7-31-15-21-41(22-16-31)25-27-43-44-28-26-42-23-17-32(18-24-42)8-10-34-12-14-38-36(30-34)6-4-20-40(38)2;1-2-22-41(21-1)37-13-9-33(10-14-37)5-7-35-17-25-39(26-18-35)29-31-43-44-32-30-40-27-19-36(20-28-40)8-6-34-11-15-38(16-12-34)42-23-3-4-24-42;1-37(2)33-13-11-31(35(27-33)41-5)9-7-29-15-19-39(20-16-29)23-25-43-44-26-24-40-21-17-30(18-22-40)8-10-32-12-14-34(38(3)4)28-36(32)42-6/h3-26,31-32H,27-30H2,1-2H3;7-22,31-32,45-46H,5-6,23-30H2,1-4H3;1-20,43-46H,21-32H2;7-18,21-24,29-30H,3-6,19-20,25-28H2,1-2H3;5-20,25-28H,1-4,21-24,29-32H2;7-22,27-28H,23-26H2,1-6H3/q6*+2.
What are the key properties of 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium has a molecular weight of 3933.71 g/mol, XLogP of 43.34, 90 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline;2-[N-ethyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methylanilino]ethanol;9-methyl-3-[(E)-2-[1-[2-[2-[4-[(E)-2-(9-methylcarbazol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]carbazole;1-methyl-6-[(E)-2-[1-[2-[2-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3,4-dihydro-2H-quinoline;4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium is sourced from PubChem (CID 157163167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).