2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride

C264H333Cl12N29O11 — CID 157413296

IUPAC2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride
SMILESCCN(CC)CC[n+]1ccc(C=Cc2c(-c3ccccc3)n(C)c3ccccc23)cc1.CCN(CC)CC[n+]1ccc(C=Cc2cc(OC)ccc2OC)cc1.CCN(CC)CC[n+]1ccc(C=Cc2ccc(OC)c(OC)c2)cc1.CCN(CC)CC[n+]1ccc(C=Cc2ccc(OC)cc2)cc1.CCN(CC)CC[n+]1ccc(C=Cc2ccc(OC)cc2OC)cc1.CCN(CC)CC[n+]1ccc(C=Cc2ccc3c(c2)OCO3)cc1.CN(C)CC[n+]1ccc(C=Cc2c(-c3ccccc3)n(C)c3ccccc23)cc1.CN(C)CC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(C=Cc2cc[n+](CCN3CCCCC3)cc2)cc1.COc1ccc(C=Cc2cc[n+](CCN(C)C)cc2)cc1.COc1ccc(C=Cc2cc[n+](CCN3CCCC3)cc2)cc1.Cn1c(-c2ccccc2)c(C=Cc2cc[n+](CCN3CCCC3)cc2)c2ccccc21.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C28H30N3.C28H32N3.C26H28N3.C22H30N3.3C21H29N2O2.C20H25N2O2.C20H25N2O.C20H27N2O.C19H26N3.C18H23N2O.12ClH/c1-29-27-12-6-5-11-25(27)26(28(29)24-9-3-2-4-10-24)14-13-23-15-19-31(20-16-23)22-21-30-17-7-8-18-30;1-4-30(5-2)21-22-31-19-17-23(18-20-31)15-16-26-25-13-9-10-14-27(25)29(3)28(26)24-11-7-6-8-12-24;1-27(2)19-20-29-17-15-21(16-18-29)13-14-24-23-11-7-8-12-25(23)28(3)26(24)22-9-5-4-6-10-22;1-23(2)22-10-8-20(9-11-22)6-7-21-12-16-25(17-13-21)19-18-24-14-4-3-5-15-24;1-5-22(6-2)15-16-23-13-11-18(12-14-23)7-8-19-17-20(24-3)9-10-21(19)25-4;1-5-22(6-2)15-16-23-13-11-18(12-14-23)7-8-19-9-10-20(24-3)17-21(19)25-4;1-5-22(6-2)15-16-23-13-11-18(12-14-23)7-8-19-9-10-20(24-3)21(17-19)25-4;1-3-21(4-2)13-14-22-11-9-17(10-12-22)5-6-18-7-8-19-20(15-18)24-16-23-19;1-23-20-8-6-18(7-9-20)4-5-19-10-14-22(15-11-19)17-16-21-12-2-3-13-21;1-4-21(5-2)16-17-22-14-12-19(13-15-22)7-6-18-8-10-20(23-3)11-9-18;1-20(2)15-16-22-13-11-18(12-14-22)6-5-17-7-9-19(10-8-17)21(3)4;1-19(2)14-15-20-12-10-17(11-13-20)5-4-16-6-8-18(21-3)9-7-16;;;;;;;;;;;;/h2-6,9-16,19-20H,7-8,17-18,21-22H2,1H3;6-20H,4-5,21-22H2,1-3H3;4-18H,19-20H2,1-3H3;6-13,16-17H,3-5,14-15,18-19H2,1-2H3;3*7-14,17H,5-6,15-16H2,1-4H3;5-12,15H,3-4,13-14,16H2,1-2H3;4-11,14-15H,2-3,12-13,16-17H2,1H3;6-15H,4-5,16-17H2,1-3H3;5-14H,15-16H2,1-4H3;4-13H,14-15H2,1-3H3;12*1H/q12*+1;;;;;;;;;;;;/p-12
InChIKeyFVVZUDRLZCATOX-UHFFFAOYSA-B
MW4514.20 g/mol
LogP9.61
Rot. Bonds86

About 2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride

2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride (PubChem CID 157413296) has the molecular formula C264H333Cl12N29O11 and a molecular weight of 4514.20 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride.

Molecular Properties

Compound Name2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride
PubChem CID157413296
Molecular FormulaC264H333Cl12N29O11
Molecular Weight4514.20 g/mol
Exact Mass4505.27
IUPAC Name2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride
SMILESCCN(CC)CC[n+]1ccc(C=Cc2c(-c3ccccc3)n(C)c3ccccc23)cc1.CCN(CC)CC[n+]1ccc(C=Cc2cc(OC)ccc2OC)cc1.CCN(CC)CC[n+]1ccc(C=Cc2ccc(OC)c(OC)c2)cc1.CCN(CC)CC[n+]1ccc(C=Cc2ccc(OC)cc2)cc1.CCN(CC)CC[n+]1ccc(C=Cc2ccc(OC)cc2OC)cc1.CCN(CC)CC[n+]1ccc(C=Cc2ccc3c(c2)OCO3)cc1.CN(C)CC[n+]1ccc(C=Cc2c(-c3ccccc3)n(C)c3ccccc23)cc1.CN(C)CC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(C=Cc2cc[n+](CCN3CCCCC3)cc2)cc1.COc1ccc(C=Cc2cc[n+](CCN(C)C)cc2)cc1.COc1ccc(C=Cc2cc[n+](CCN3CCCC3)cc2)cc1.Cn1c(-c2ccccc2)c(C=Cc2cc[n+](CCN3CCCC3)cc2)c2ccccc21.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C28H30N3.C28H32N3.C26H28N3.C22H30N3.3C21H29N2O2.C20H25N2O2.C20H25N2O.C20H27N2O.C19H26N3.C18H23N2O.12ClH/c1-29-27-12-6-5-11-25(27)26(28(29)24-9-3-2-4-10-24)14-13-23-15-19-31(20-16-23)22-21-30-17-7-8-18-30;1-4-30(5-2)21-22-31-19-17-23(18-20-31)15-16-26-25-13-9-10-14-27(25)29(3)28(26)24-11-7-6-8-12-24;1-27(2)19-20-29-17-15-21(16-18-29)13-14-24-23-11-7-8-12-25(23)28(3)26(24)22-9-5-4-6-10-22;1-23(2)22-10-8-20(9-11-22)6-7-21-12-16-25(17-13-21)19-18-24-14-4-3-5-15-24;1-5-22(6-2)15-16-23-13-11-18(12-14-23)7-8-19-17-20(24-3)9-10-21(19)25-4;1-5-22(6-2)15-16-23-13-11-18(12-14-23)7-8-19-9-10-20(24-3)17-21(19)25-4;1-5-22(6-2)15-16-23-13-11-18(12-14-23)7-8-19-9-10-20(24-3)21(17-19)25-4;1-3-21(4-2)13-14-22-11-9-17(10-12-22)5-6-18-7-8-19-20(15-18)24-16-23-19;1-23-20-8-6-18(7-9-20)4-5-19-10-14-22(15-11-19)17-16-21-12-2-3-13-21;1-4-21(5-2)16-17-22-14-12-19(13-15-22)7-6-18-8-10-20(23-3)11-9-18;1-20(2)15-16-22-13-11-18(12-14-22)6-5-17-7-9-19(10-8-17)21(3)4;1-19(2)14-15-20-12-10-17(11-13-20)5-4-16-6-8-18(21-3)9-7-16;;;;;;;;;;;;/h2-6,9-16,19-20H,7-8,17-18,21-22H2,1H3;6-20H,4-5,21-22H2,1-3H3;4-18H,19-20H2,1-3H3;6-13,16-17H,3-5,14-15,18-19H2,1-2H3;3*7-14,17H,5-6,15-16H2,1-4H3;5-12,15H,3-4,13-14,16H2,1-2H3;4-11,14-15H,2-3,12-13,16-17H2,1H3;6-15H,4-5,16-17H2,1-3H3;5-14H,15-16H2,1-4H3;4-13H,14-15H2,1-3H3;12*1H/q12*+1;;;;;;;;;;;;/p-12
InChIKeyFVVZUDRLZCATOX-UHFFFAOYSA-B
XLogP9.61
TPSA208.24 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds86
Heavy Atoms316
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004514.20
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride?
The IUPAC name of 2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride (CID 157413296) is 2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride.
What is the SMILES notation for 2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride?
The canonical SMILES for 2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride is CCN(CC)CC[n+]1ccc(C=Cc2c(-c3ccccc3)n(C)c3ccccc23)cc1.CCN(CC)CC[n+]1ccc(C=Cc2cc(OC)ccc2OC)cc1.CCN(CC)CC[n+]1ccc(C=Cc2ccc(OC)c(OC)c2)cc1.CCN(CC)CC[n+]1ccc(C=Cc2ccc(OC)cc2)cc1.CCN(CC)CC[n+]1ccc(C=Cc2ccc(OC)cc2OC)cc1.CCN(CC)CC[n+]1ccc(C=Cc2ccc3c(c2)OCO3)cc1.CN(C)CC[n+]1ccc(C=Cc2c(-c3ccccc3)n(C)c3ccccc23)cc1.CN(C)CC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)cc1.CN(C)c1ccc(C=Cc2cc[n+](CCN3CCCCC3)cc2)cc1.COc1ccc(C=Cc2cc[n+](CCN(C)C)cc2)cc1.COc1ccc(C=Cc2cc[n+](CCN3CCCC3)cc2)cc1.Cn1c(-c2ccccc2)c(C=Cc2cc[n+](CCN3CCCC3)cc2)c2ccccc21.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of 2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride?
The InChIKey is FVVZUDRLZCATOX-UHFFFAOYSA-B. The full InChI is InChI=1S/C28H30N3.C28H32N3.C26H28N3.C22H30N3.3C21H29N2O2.C20H25N2O2.C20H25N2O.C20H27N2O.C19H26N3.C18H23N2O.12ClH/c1-29-27-12-6-5-11-25(27)26(28(29)24-9-3-2-4-10-24)14-13-23-15-19-31(20-16-23)22-21-30-17-7-8-18-30;1-4-30(5-2)21-22-31-19-17-23(18-20-31)15-16-26-25-13-9-10-14-27(25)29(3)28(26)24-11-7-6-8-12-24;1-27(2)19-20-29-17-15-21(16-18-29)13-14-24-23-11-7-8-12-25(23)28(3)26(24)22-9-5-4-6-10-22;1-23(2)22-10-8-20(9-11-22)6-7-21-12-16-25(17-13-21)19-18-24-14-4-3-5-15-24;1-5-22(6-2)15-16-23-13-11-18(12-14-23)7-8-19-17-20(24-3)9-10-21(19)25-4;1-5-22(6-2)15-16-23-13-11-18(12-14-23)7-8-19-9-10-20(24-3)17-21(19)25-4;1-5-22(6-2)15-16-23-13-11-18(12-14-23)7-8-19-9-10-20(24-3)21(17-19)25-4;1-3-21(4-2)13-14-22-11-9-17(10-12-22)5-6-18-7-8-19-20(15-18)24-16-23-19;1-23-20-8-6-18(7-9-20)4-5-19-10-14-22(15-11-19)17-16-21-12-2-3-13-21;1-4-21(5-2)16-17-22-14-12-19(13-15-22)7-6-18-8-10-20(23-3)11-9-18;1-20(2)15-16-22-13-11-18(12-14-22)6-5-17-7-9-19(10-8-17)21(3)4;1-19(2)14-15-20-12-10-17(11-13-20)5-4-16-6-8-18(21-3)9-7-16;;;;;;;;;;;;/h2-6,9-16,19-20H,7-8,17-18,21-22H2,1H3;6-20H,4-5,21-22H2,1-3H3;4-18H,19-20H2,1-3H3;6-13,16-17H,3-5,14-15,18-19H2,1-2H3;3*7-14,17H,5-6,15-16H2,1-4H3;5-12,15H,3-4,13-14,16H2,1-2H3;4-11,14-15H,2-3,12-13,16-17H2,1H3;6-15H,4-5,16-17H2,1-3H3;5-14H,15-16H2,1-4H3;4-13H,14-15H2,1-3H3;12*1H/q12*+1;;;;;;;;;;;;/p-12.
What are the key properties of 2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride?
2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride has a molecular weight of 4514.20 g/mol, XLogP of 9.61, 86 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-benzodioxol-5-yl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;N,N-diethyl-2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-diethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;2-[4-[2-(2,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;2-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-diethylethanamine;4-[2-[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;N,N-dimethyl-2-[4-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine;N,N-dimethyl-4-[2-[1-(2-piperidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]aniline;2-[4-[2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N,N-dimethylethanamine;4-[2-(4-methoxyphenyl)ethenyl]-1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium;1-methyl-2-phenyl-3-[2-[1-(2-pyrrolidin-1-ylethyl)pyridin-1-ium-4-yl]ethenyl]indole;dodecachloride is sourced from PubChem (CID 157413296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).