2-heptadecylsulfanyl-1-(3-sulfopropyl)benzimidazole-5-sulfonic acid

Systemtic Name: 2-heptadecylsulfanyl-1-(3-sulfopropyl)benzimidazole-5-sulfonic acid Openeye Name: 2-heptadecylsulfanyl-1-(3-sulfopropyl)benzimidazole-5-sulfonic acid CAS Name: 2-(heptadecylthio)-1-(3-sulfopropyl)-5-benzimidazolesulfonic acid IUPAC Name: 2-heptadecylsulfanyl-1-(3-sulfopropyl)benzimidazole-5-sulfonic acid Traditional Name: 2-(heptadecylthio)-1-(3-sulfopropyl)benzimidazole-5-sulfonic acid Formula: C27H46N2O6S3 MolecularWeight: 590.85894

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCSC1=NC2=C(N1CCCS(=O)(=O)O)C=CC(=C2)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCSC1=NC2=C(N1CCCS(=O)(=O)O)C=CC(=C2)S(=O)(=O)O

InChI

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