3-(2-sulfanylidenepentadecyl)-2,4-bis(3-sulfobutyl)benzimidazole-5-sulfonic acid

Systemtic Name: 3-(2-sulfanylidenepentadecyl)-2,4-bis(3-sulfobutyl)benzimidazole-5-sulfonic acid Openeye Name: 2,4-bis(3-sulfobutyl)-3-(2-thioxopentadecyl)benzimidazole-5-sulfonic acid CAS Name: 3-(2-sulfanylidenepentadecyl)-2,4-bis(3-sulfobutyl)-5-benzimidazolesulfonic acid IUPAC Name: 3-(2-sulfanylidenepentadecyl)-2,4-bis(3-sulfobutyl)benzimidazole-5-sulfonic acid Traditional Name: 2,4-bis(3-sulfobutyl)-3-(2-thioxopentadecyl)benzimidazole-5-sulfonic acid Formula: C30H50N2O9S4 MolecularWeight: 710.986

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(=S)CN1C(=NC2=C1C(=C(C=C2)S(=O)(=O)O)CCC(C)S(=O)(=O)O)CCC(C)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCC(=S)CN1C(=NC2=C1C(=C(C=C2)S(=O)(=O)O)CCC(C)S(=O)(=O)O)CCC(C)S(=O)(=O)O

InChI

InChI=1S/C30H50N2O9S4/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(42)22-32-29(21-17-24(3)44(36,37)38)31-27-19-20-28(45(39,40)41)26(30(27)32)18-16-23(2)43(33,34)35/h19-20,23-24H,4-18,21-22H2,1-3H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)