dodecyl-dimethyl-(2-oxidanyl-3-phenoxy-propyl)azanium; 4-oxidanyl-4-oxidanylidene-butanoate

Systemtic Name: dodecyl-dimethyl-(2-oxidanyl-3-phenoxy-propyl)azanium; 4-oxidanyl-4-oxidanylidene-butanoate Openeye Name: dodecyl-(2-hydroxy-3-phenoxy-propyl)-dimethyl-ammonium; 4-hydroxy-4-oxo-butanoate CAS Name: dodecyl-(2-hydroxy-3-phenoxypropyl)-dimethylammonium; 4-hydroxy-4-oxobutanoate IUPAC Name: dodecyl-(2-hydroxy-3-phenoxypropyl)-dimethylazanium; 4-hydroxy-4-oxobutanoate Traditional Name: 4-hydroxy-4-keto-butyrate; (2-hydroxy-3-phenoxy-propyl)-lauryl-dimethyl-ammonium Formula: C27H47NO6 MolecularWeight: 481.66518

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC[N+](C)(C)CC(COC1=CC=CC=C1)O.C(CC(=O)[O-])C(=O)O

Isomeric SMILES

CCCCCCCCCCCC[N+](C)(C)CC(COC1=CC=CC=C1)O.C(CC(=O)[O-])C(=O)O

InChI

InChI=1S/C23H42NO2.C4H6O4/c1-4-5-6-7-8-9-10-11-12-16-19-24(2,3)20-22(25)21-26-23-17-14-13-15-18-23;5-3(6)1-2-4(7)8/h13-15,17-18,22,25H,4-12,16,19-21H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/q+1;/p-1