1-(2-sulfanylideneheptadecyl)-2-(3-sulfopentyl)benzimidazole-5-sulfonic acid

Systemtic Name: 1-(2-sulfanylideneheptadecyl)-2-(3-sulfopentyl)benzimidazole-5-sulfonic acid Openeye Name: 2-(3-sulfopentyl)-1-(2-thioxoheptadecyl)benzimidazole-5-sulfonic acid CAS Name: 1-(2-sulfanylideneheptadecyl)-2-(3-sulfopentyl)-5-benzimidazolesulfonic acid IUPAC Name: 1-(2-sulfanylideneheptadecyl)-2-(3-sulfopentyl)benzimidazole-5-sulfonic acid Traditional Name: 2-(3-sulfopentyl)-1-(2-thioxoheptadecyl)benzimidazole-5-sulfonic acid Formula: C29H48N2O6S3 MolecularWeight: 616.89622

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H48N2O6S3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24(38)23-31-28-20-18-26(40(35,36)37)22-27(28)30-29(31)21-19-25(4-2)39(32,33)34/h18,20,22,25H,3-17,19,21,23H2,1-2H3,(H,32,33,34)(H,35,36,37)