disodium 3-[2-(3-sulfonatopropylsulfanyl)benzimidazol-1-yl]propane-1-sulfonate

Systemtic Name: disodium 3-[2-(3-sulfonatopropylsulfanyl)benzimidazol-1-yl]propane-1-sulfonate Openeye Name: disodium 3-[2-(3-sulfonatopropylsulfanyl)benzimidazol-1-yl]propane-1-sulfonate CAS Name: disodium 3-[2-(3-sulfonatopropylthio)-1-benzimidazolyl]-1-propanesulfonate IUPAC Name: disodium 3-[2-(3-sulfonatopropylsulfanyl)benzimidazol-1-yl]propane-1-sulfonate Traditional Name: disodium 3-[2-(3-sulfonatopropylthio)benzimidazol-1-yl]propane-1-sulfonate Formula: C13H16N2Na2O6S3 MolecularWeight: 438.45048

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(N2CCCS(=O)(=O)[O-])SCCCS(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(N2CCCS(=O)(=O)[O-])SCCCS(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C13H18N2O6S3.2Na/c16-23(17,18)9-3-7-15-12-6-2-1-5-11(12)14-13(15)22-8-4-10-24(19,20)21;;/h1-2,5-6H,3-4,7-10H2,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2