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

Systemtic Name: 3-(2-sulfanylideneheptadecyl)-2-(3-sulfobutyl)benzimidazole-5-sulfonic acid Openeye Name: 2-(3-sulfobutyl)-3-(2-thioxoheptadecyl)benzimidazole-5-sulfonic acid CAS Name: 3-(2-sulfanylideneheptadecyl)-2-(3-sulfobutyl)-5-benzimidazolesulfonic acid IUPAC Name: 3-(2-sulfanylideneheptadecyl)-2-(3-sulfobutyl)benzimidazole-5-sulfonic acid Traditional Name: 2-(3-sulfobutyl)-3-(2-thioxoheptadecyl)benzimidazole-5-sulfonic acid Formula: C28H46N2O6S3 MolecularWeight: 602.86964

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H46N2O6S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(37)22-30-27-21-25(39(34,35)36)18-19-26(27)29-28(30)20-17-23(2)38(31,32)33/h18-19,21,23H,3-17,20,22H2,1-2H3,(H,31,32,33)(H,34,35,36)