2-heptadecylsulfanyl-3-(5-sulfopentyl)benzimidazole-5-sulfonic acid

Systemtic Name: 2-heptadecylsulfanyl-3-(5-sulfopentyl)benzimidazole-5-sulfonic acid Openeye Name: 2-heptadecylsulfanyl-3-(5-sulfopentyl)benzimidazole-5-sulfonic acid CAS Name: 2-(heptadecylthio)-3-(5-sulfopentyl)-5-benzimidazolesulfonic acid IUPAC Name: 2-heptadecylsulfanyl-3-(5-sulfopentyl)benzimidazole-5-sulfonic acid Traditional Name: 2-(heptadecylthio)-3-(5-sulfopentyl)benzimidazole-5-sulfonic acid Formula: C29H50N2O6S3 MolecularWeight: 618.9121

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCSC1=NC2=C(N1CCCCCS(=O)(=O)O)C=C(C=C2)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCSC1=NC2=C(N1CCCCCS(=O)(=O)O)C=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C29H50N2O6S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-38-29-30-27-21-20-26(40(35,36)37)25-28(27)31(29)22-17-16-19-24-39(32,33)34/h20-21,25H,2-19,22-24H2,1H3,(H,32,33,34)(H,35,36,37)