3-[[methyl-bis[(3-sulfonatophenyl)methyl]azaniumyl]methyl]benzenesulfonate

Systemtic Name: 3-[[methyl-bis[(3-sulfonatophenyl)methyl]azaniumyl]methyl]benzenesulfonate Openeye Name: 3-[[methyl-bis[(3-sulfonatophenyl)methyl]ammonio]methyl]benzenesulfonate CAS Name: 3-[[methyl-bis[(3-sulfonatophenyl)methyl]ammonio]methyl]benzenesulfonate IUPAC Name: 3-[[methyl-bis[(3-sulfonatophenyl)methyl]azaniumyl]methyl]benzenesulfonate Traditional Name: 3-[[methyl-bis(3-sulfonatobenzyl)ammonio]methyl]besylate Formula: C22H21NO9S3-2 MolecularWeight: 539.59844

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](CC1=CC(=CC=C1)S(=O)(=O)[O-])(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC3=CC(=CC=C3)S(=O)(=O)[O-]

Isomeric SMILES

C[N+](CC1=CC(=CC=C1)S(=O)(=O)[O-])(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC3=CC(=CC=C3)S(=O)(=O)[O-]

InChI

InChI=1S/C22H23NO9S3/c1-23(14-17-5-2-8-20(11-17)33(24,25)26,15-18-6-3-9-21(12-18)34(27,28)29)16-19-7-4-10-22(13-19)35(30,31)32/h2-13H,14-16H2,1H3,(H2-,24,25,26,27,28,29,30,31,32)/p-2