4-[6-[5,5-dimethyl-4-oxidanylidene-3-(1-oxidanylidene-3H-2-benzofuran-5-yl)-2-sulfanylidene-imidazolidin-1-yl]hexyl]-1-(3-methylsulfanylphenyl)piperazin-1-ium-1-carboxylic acid

Systemtic Name: 4-[6-[5,5-dimethyl-4-oxidanylidene-3-(1-oxidanylidene-3H-2-benzofuran-5-yl)-2-sulfanylidene-imidazolidin-1-yl]hexyl]-1-(3-methylsulfanylphenyl)piperazin-1-ium-1-carboxylic acid Openeye Name: 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-isobenzofuran-5-yl)-2-thioxo-imidazolidin-1-yl]hexyl]-1-(3-methylsulfanylphenyl)piperazin-1-ium-1-carboxylic acid CAS Name: 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-isobenzofuran-5-yl)-2-sulfanylidene-1-imidazolidinyl]hexyl]-1-[3-(methylthio)phenyl]-1-piperazin-1-iumcarboxylic acid IUPAC Name: 4-[6-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]hexyl]-1-(3-methylsulfanylphenyl)piperazin-1-ium-1-carboxylic acid Traditional Name: 4-[6-[4-keto-3-(1-ketophthalan-5-yl)-5,5-dimethyl-2-thioxo-imidazolidin-1-yl]hexyl]-1-[3-(methylthio)phenyl]piperazin-1-ium-1-carboxylic acid Formula: C31H39N4O5S2+ MolecularWeight: 611.79516

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(=O)N(C(=S)N1CCCCCCN2CC[N+](CC2)(C3=CC(=CC=C3)SC)C(=O)O)C4=CC5=C(C=C4)C(=O)OC5)C

Isomeric SMILES

CC1(C(=O)N(C(=S)N1CCCCCCN2CC[N+](CC2)(C3=CC(=CC=C3)SC)C(=O)O)C4=CC5=C(C=C4)C(=O)OC5)C

InChI

InChI=1S/C31H38N4O5S2/c1-31(2)28(37)34(23-11-12-26-22(19-23)21-40-27(26)36)29(41)33(31)14-7-5-4-6-13-32-15-17-35(18-16-32,30(38)39)24-9-8-10-25(20-24)42-3/h8-12,19-20H,4-7,13-18,21H2,1-3H3/p+1