4-methylbenzenesulfonate; trimethyl-[2-oxidanyl-3-(trimethylazaniumyl)propyl]azanium

Systemtic Name: 4-methylbenzenesulfonate; trimethyl-[2-oxidanyl-3-(trimethylazaniumyl)propyl]azanium Openeye Name: [2-hydroxy-3-(trimethylammonio)propyl]-trimethyl-ammonium; 4-methylbenzenesulfonate CAS Name: [2-hydroxy-3-(trimethylammonio)propyl]-trimethylammonium; 4-methylbenzenesulfonate IUPAC Name: [2-hydroxy-3-(trimethylazaniumyl)propyl]-trimethylazanium; 4-methylbenzenesulfonate Traditional Name: [2-hydroxy-3-(trimethylammonio)propyl]-trimethyl-ammonium ditosylate Formula: C23H38N2O7S2 MolecularWeight: 518.68702

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H24N2O.2C7H8O3S/c1-10(2,3)7-9(12)8-11(4,5)6;2*1-6-2-4-7(5-3-6)11(8,9)10/h9,12H,7-8H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2