4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenyl-nonyl]-dimethyl-azaniumyl]butane-1-sulfonate

Systemtic Name: 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenyl-nonyl]-dimethyl-azaniumyl]butane-1-sulfonate Openeye Name: 4-[[2-[[dimethyl(4-sulfonatobutyl)ammonio]methyl]-9-phenyl-nonyl]-dimethyl-ammonio]butane-1-sulfonate CAS Name: 4-[[2-[[dimethyl(4-sulfonatobutyl)ammonio]methyl]-9-phenylnonyl]-dimethylammonio]-1-butanesulfonate IUPAC Name: 4-[[2-[[dimethyl(4-sulfonatobutyl)azaniumyl]methyl]-9-phenylnonyl]-dimethylazaniumyl]butane-1-sulfonate Traditional Name: 4-[[2-[[dimethyl(4-sulfonatobutyl)ammonio]methyl]-9-phenyl-nonyl]-dimethyl-ammonio]butane-1-sulfonate Formula: C28H52N2O6S2 MolecularWeight: 576.85228

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(CCCCS(=O)(=O)[O-])CC(CCCCCCCC1=CC=CC=C1)C[N+](C)(C)CCCCS(=O)(=O)[O-]

Isomeric SMILES

C[N+](C)(CCCCS(=O)(=O)[O-])CC(CCCCCCCC1=CC=CC=C1)C[N+](C)(C)CCCCS(=O)(=O)[O-]

InChI

InChI=1S/C28H52N2O6S2/c1-29(2,21-13-15-23-37(31,32)33)25-28(26-30(3,4)22-14-16-24-38(34,35)36)20-10-7-5-6-9-17-27-18-11-8-12-19-27/h8,11-12,18-19,28H,5-7,9-10,13-17,20-26H2,1-4H3