2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid

Systemtic Name: 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid Openeye Name: 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid CAS Name: 2-(pentadecylthio)-1-(4-sulfobutyl)-5-benzimidazolesulfonic acid IUPAC Name: 2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid Traditional Name: 2-(pentadecylthio)-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid Formula: C26H44N2O6S3 MolecularWeight: 576.83236

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCSC1=NC2=C(N1CCCCS(=O)(=O)O)C=CC(=C2)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCSC1=NC2=C(N1CCCCS(=O)(=O)O)C=CC(=C2)S(=O)(=O)O

InChI

InChI=1S/C26H44N2O6S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-35-26-27-24-22-23(37(32,33)34)17-18-25(24)28(26)19-14-16-21-36(29,30)31/h17-18,22H,2-16,19-21H2,1H3,(H,29,30,31)(H,32,33,34)