calcium 3-[[dimethyl-(3-sulfonatophenyl)azaniumyl]methyl]benzenesulfonate

Systemtic Name: calcium 3-[[dimethyl-(3-sulfonatophenyl)azaniumyl]methyl]benzenesulfonate Openeye Name: calcium 3-[[dimethyl-(3-sulfonatophenyl)ammonio]methyl]benzenesulfonate CAS Name: calcium 3-[[dimethyl-(3-sulfonatophenyl)ammonio]methyl]benzenesulfonate IUPAC Name: calcium 3-[[dimethyl-(3-sulfonatophenyl)azaniumyl]methyl]benzenesulfonate Traditional Name: calcium 3-[[dimethyl-(3-sulfonatophenyl)ammonio]methyl]besylate Formula: C30H32CaN2O12S4 MolecularWeight: 780.91928

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=CC=C2)S(=O)(=O)[O-].C[N+](C)(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=CC=C2)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

C[N+](C)(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=CC=C2)S(=O)(=O)[O-].C[N+](C)(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=CC=C2)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/2C15H17NO6S2.Ca/c2*1-16(2,13-6-4-8-15(10-13)24(20,21)22)11-12-5-3-7-14(9-12)23(17,18)19;/h2*3-10H,11H2,1-2H3,(H-,17,18,19,20,21,22);/q;;+2/p-2