S3,S5-diethyl 4-(1-hexadecylpyridin-1-ium-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbothioate bromide

Systemtic Name: S3,S5-diethyl 4-(1-hexadecylpyridin-1-ium-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbothioate bromide Openeye Name: S3,S5-diethyl 4-(1-hexadecylpyridin-1-ium-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbothioate bromide CAS Name: 4-(1-hexadecyl-3-pyridin-1-iumyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbothioic acid S3,S5-diethyl ester bromide IUPAC Name: 3-S,5-S-diethyl 4-(1-hexadecylpyridin-1-ium-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbothioate bromide Traditional Name: 4-(1-cetylpyridin-1-ium-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbothioic acid S3,S5-diethyl ester bromide Formula: C34H55BrN2O2S2 MolecularWeight: 667.8467

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)C2C(=C(NC(=C2C(=O)SCC)C)C)C(=O)SCC.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)C2C(=C(NC(=C2C(=O)SCC)C)C)C(=O)SCC.[Br-]

InChI

InChI=1S/C34H54N2O2S2.BrH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24-36-25-22-23-29(26-36)32-30(33(37)39-7-2)27(4)35-28(5)31(32)34(38)40-8-3;/h22-23,25-26,32H,6-21,24H2,1-5H3;1H