3-(2-sulfanylidenehexadecyl)-2-(3-sulfobutyl)benzimidazole-5-sulfonic acid

Systemtic Name: 3-(2-sulfanylidenehexadecyl)-2-(3-sulfobutyl)benzimidazole-5-sulfonic acid Openeye Name: 2-(3-sulfobutyl)-3-(2-thioxohexadecyl)benzimidazole-5-sulfonic acid CAS Name: 3-(2-sulfanylidenehexadecyl)-2-(3-sulfobutyl)-5-benzimidazolesulfonic acid IUPAC Name: 3-(2-sulfanylidenehexadecyl)-2-(3-sulfobutyl)benzimidazole-5-sulfonic acid Traditional Name: 2-(3-sulfobutyl)-3-(2-thioxohexadecyl)benzimidazole-5-sulfonic acid Formula: C27H44N2O6S3 MolecularWeight: 588.84306

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCC(=S)CN1C2=C(C=CC(=C2)S(=O)(=O)O)N=C1CCC(C)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCC(=S)CN1C2=C(C=CC(=C2)S(=O)(=O)O)N=C1CCC(C)S(=O)(=O)O

InChI

InChI=1S/C27H44N2O6S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23(36)21-29-26-20-24(38(33,34)35)17-18-25(26)28-27(29)19-16-22(2)37(30,31)32/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,30,31,32)(H,33,34,35)