disodium 2-[(2-heptadecoxysulfonylbenzimidazol-1-yl)methyl]benzenesulfonate

Systemtic Name: disodium 2-[(2-heptadecoxysulfonylbenzimidazol-1-yl)methyl]benzenesulfonate Openeye Name: disodium 2-[(2-heptadecoxysulfonylbenzimidazol-1-yl)methyl]benzenesulfonate CAS Name: disodium 2-[(2-heptadecoxysulfonyl-1-benzimidazolyl)methyl]benzenesulfonate IUPAC Name: disodium 2-[(2-heptadecoxysulfonylbenzimidazol-1-yl)methyl]benzenesulfonate Traditional Name: disodium 2-[(2-heptadecoxysulfonylbenzimidazol-1-yl)methyl]besylate Formula: C62H90N4Na2O12S4 MolecularWeight: 1257.63714

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCOS(=O)(=O)C1=NC2=CC=CC=C2N1CC3=CC=CC=C3S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCOS(=O)(=O)C1=NC2=CC=CC=C2N1CC3=CC=CC=C3S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCCOS(=O)(=O)C1=NC2=CC=CC=C2N1CC3=CC=CC=C3S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCOS(=O)(=O)C1=NC2=CC=CC=C2N1CC3=CC=CC=C3S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/2C31H46N2O6S2.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-39-41(37,38)31-32-28-22-17-18-23-29(28)33(31)26-27-21-16-19-24-30(27)40(34,35)36;;/h2*16-19,21-24H,2-15,20,25-26H2,1H3,(H,34,35,36);;/q;;2*+1/p-2