bis(1-hydroxyethyl)-methyl-[(E)-octadec-9-enyl]azanium; 4-methylbenzenesulfonate

Systemtic Name: bis(1-hydroxyethyl)-methyl-[(E)-octadec-9-enyl]azanium; 4-methylbenzenesulfonate Openeye Name: bis(1-hydroxyethyl)-methyl-[(E)-octadec-9-enyl]ammonium; 4-methylbenzenesulfonate CAS Name: bis(1-hydroxyethyl)-methyl-[(E)-octadec-9-enyl]ammonium; 4-methylbenzenesulfonate IUPAC Name: bis(1-hydroxyethyl)-methyl-[(E)-octadec-9-enyl]azanium; 4-methylbenzenesulfonate Traditional Name: bis(1-hydroxyethyl)-methyl-[(E)-octadec-9-enyl]ammonium tosylate Formula: C30H55NO5S MolecularWeight: 541.8264

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H48NO2.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(4,22(2)25)23(3)26;1-6-2-4-7(5-3-6)11(8,9)10/h12-13,22-23,25-26H,5-11,14-21H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-12+;