2-hexadecylsulfanyl-3-(4-sulfobutyl)benzimidazole-5-sulfonic acid

Systemtic Name: 2-hexadecylsulfanyl-3-(4-sulfobutyl)benzimidazole-5-sulfonic acid Openeye Name: 2-hexadecylsulfanyl-3-(4-sulfobutyl)benzimidazole-5-sulfonic acid CAS Name: 2-(hexadecylthio)-3-(4-sulfobutyl)-5-benzimidazolesulfonic acid IUPAC Name: 2-hexadecylsulfanyl-3-(4-sulfobutyl)benzimidazole-5-sulfonic acid Traditional Name: 2-(cetylthio)-3-(4-sulfobutyl)benzimidazole-5-sulfonic acid Formula: C27H46N2O6S3 MolecularWeight: 590.85894

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSC1=NC2=C(N1CCCCS(=O)(=O)O)C=C(C=C2)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCSC1=NC2=C(N1CCCCS(=O)(=O)O)C=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C27H46N2O6S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-36-27-28-25-19-18-24(38(33,34)35)23-26(25)29(27)20-15-17-22-37(30,31)32/h18-19,23H,2-17,20-22H2,1H3,(H,30,31,32)(H,33,34,35)