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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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

C184H220N20O6S10+10 — CID 158668199

IUPAC4-[(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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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
SMILESCCN(CCO)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(CC)CCO)cc4C)cc3)cc2)c(C)c1.CN(C)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.CN1CCCc2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6c(c5)CCCN6C)cc4)cc3)ccc21.CN1CCOc2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6c(c5)OCCN6C)cc4)cc3)ccc21.COc1cc(N(C)C)ccc1/C=C/c1cc[n+](CCSSCC[n+]2ccc(/C=C/c3ccc(N(C)C)cc3OC)cc2)cc1
InChIInChI=1S/C40H52N4O2S2.C38H44N4S2.C36H40N4O2S2.C36H44N4O2S2.C34H40N4S2/c1-5-43(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;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;1-37-19-23-41-35-27-31(7-9-33(35)37)5-3-29-11-15-39(16-12-29)21-25-43-44-26-22-40-17-13-30(14-18-40)4-6-32-8-10-34-36(28-32)42-24-20-38(34)2;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;1-35(2)33-13-9-29(10-14-33)5-7-31-17-21-37(22-18-31)25-27-39-40-28-26-38-23-19-32(20-24-38)8-6-30-11-15-34(16-12-30)36(3)4/h7-22,31-32,45-46H,5-6,23-30H2,1-4H3;7-18,21-24,29-30H,3-6,19-20,25-28H2,1-2H3;3-18,27-28H,19-26H2,1-2H3;7-22,27-28H,23-26H2,1-6H3;5-24H,25-28H2,1-4H3/q5*+2
InChIKeyIDPVXPBSJKABNK-UHFFFAOYSA-N
MW3128.59 g/mol
LogP34.38
Rot. Bonds69

About 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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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-[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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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 (PubChem CID 158668199) has the molecular formula C184H220N20O6S10+10 and a molecular weight of 3128.59 g/mol. Its IUPAC name is 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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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.

Molecular Properties

Compound Name4-[(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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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
PubChem CID158668199
Molecular FormulaC184H220N20O6S10+10
Molecular Weight3128.59 g/mol
Exact Mass3125.47
IUPAC Name4-[(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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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
SMILESCCN(CCO)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(CC)CCO)cc4C)cc3)cc2)c(C)c1.CN(C)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.CN1CCCc2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6c(c5)CCCN6C)cc4)cc3)ccc21.CN1CCOc2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6c(c5)OCCN6C)cc4)cc3)ccc21.COc1cc(N(C)C)ccc1/C=C/c1cc[n+](CCSSCC[n+]2ccc(/C=C/c3ccc(N(C)C)cc3OC)cc2)cc1
InChIInChI=1S/C40H52N4O2S2.C38H44N4S2.C36H40N4O2S2.C36H44N4O2S2.C34H40N4S2/c1-5-43(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;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;1-37-19-23-41-35-27-31(7-9-33(35)37)5-3-29-11-15-39(16-12-29)21-25-43-44-26-22-40-17-13-30(14-18-40)4-6-32-8-10-34-36(28-32)42-24-20-38(34)2;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;1-35(2)33-13-9-29(10-14-33)5-7-31-17-21-37(22-18-31)25-27-39-40-28-26-38-23-19-32(20-24-38)8-6-30-11-15-34(16-12-30)36(3)4/h7-22,31-32,45-46H,5-6,23-30H2,1-4H3;7-18,21-24,29-30H,3-6,19-20,25-28H2,1-2H3;3-18,27-28H,19-26H2,1-2H3;7-22,27-28H,23-26H2,1-6H3;5-24H,25-28H2,1-4H3/q5*+2
InChIKeyIDPVXPBSJKABNK-UHFFFAOYSA-N
XLogP34.38
TPSA148.58 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds69
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003128.59
LogP ≤ 534.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

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 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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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?
The IUPAC name of 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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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 (CID 158668199) is 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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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.
What is the SMILES notation for 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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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?
The canonical SMILES for 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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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 is CCN(CCO)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(CC)CCO)cc4C)cc3)cc2)c(C)c1.CN(C)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)cc2)cc1.CN1CCCc2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6c(c5)CCCN6C)cc4)cc3)ccc21.CN1CCOc2cc(/C=C/c3cc[n+](CCSSCC[n+]4ccc(/C=C/c5ccc6c(c5)OCCN6C)cc4)cc3)ccc21.COc1cc(N(C)C)ccc1/C=C/c1cc[n+](CCSSCC[n+]2ccc(/C=C/c3ccc(N(C)C)cc3OC)cc2)cc1.
What is the InChIKey of 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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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?
The InChIKey is IDPVXPBSJKABNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O2S2.C38H44N4S2.C36H40N4O2S2.C36H44N4O2S2.C34H40N4S2/c1-5-43(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;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;1-37-19-23-41-35-27-31(7-9-33(35)37)5-3-29-11-15-39(16-12-29)21-25-43-44-26-22-40-17-13-30(14-18-40)4-6-32-8-10-34-36(28-32)42-24-20-38(34)2;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;1-35(2)33-13-9-29(10-14-33)5-7-31-17-21-37(22-18-31)25-27-39-40-28-26-38-23-19-32(20-24-38)8-6-30-11-15-34(16-12-30)36(3)4/h7-22,31-32,45-46H,5-6,23-30H2,1-4H3;7-18,21-24,29-30H,3-6,19-20,25-28H2,1-2H3;3-18,27-28H,19-26H2,1-2H3;7-22,27-28H,23-26H2,1-6H3;5-24H,25-28H2,1-4H3/q5*+2.
What are the key properties of 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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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-[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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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 has a molecular weight of 3128.59 g/mol, XLogP of 34.38, 69 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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;4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-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;4-methyl-7-[(E)-2-[1-[2-[2-[4-[(E)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-2,3-dihydro-1,4-benzoxazine;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 is sourced from PubChem (CID 158668199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).