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

Systemtic Name: 2-heptadecylsulfanyl-3-(4-sulfobutyl)benzimidazole-5-sulfonic acid Openeye Name: 2-heptadecylsulfanyl-3-(4-sulfobutyl)benzimidazole-5-sulfonic acid CAS Name: 2-(heptadecylthio)-3-(4-sulfobutyl)-5-benzimidazolesulfonic acid IUPAC Name: 2-heptadecylsulfanyl-3-(4-sulfobutyl)benzimidazole-5-sulfonic acid Traditional Name: 2-(heptadecylthio)-3-(4-sulfobutyl)benzimidazole-5-sulfonic acid Formula: C28H48N2O6S3 MolecularWeight: 604.88552

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCSC1=NC2=C(N1CCCCS(=O)(=O)O)C=C(C=C2)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCSC1=NC2=C(N1CCCCS(=O)(=O)O)C=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C28H48N2O6S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-37-28-29-26-20-19-25(39(34,35)36)24-27(26)30(28)21-16-18-23-38(31,32)33/h19-20,24H,2-18,21-23H2,1H3,(H,31,32,33)(H,34,35,36)