benzoic acid; trimethyl-[(2R)-2-(3-methylbutanoyloxy)-4-oxidanyl-4-oxidanylidene-butyl]azanium

Systemtic Name: benzoic acid; trimethyl-[(2R)-2-(3-methylbutanoyloxy)-4-oxidanyl-4-oxidanylidene-butyl]azanium Openeye Name: benzoic acid; [(2R)-4-hydroxy-2-(3-methylbutanoyloxy)-4-oxo-butyl]-trimethyl-ammonium CAS Name: benzoic acid; [(2R)-4-hydroxy-2-(3-methyl-1-oxobutoxy)-4-oxobutyl]-trimethylammonium IUPAC Name: benzoic acid; [(2R)-4-hydroxy-2-(3-methylbutanoyloxy)-4-oxobutyl]-trimethylazanium Traditional Name: benzoic acid; [(2R)-4-hydroxy-2-isovaleryloxy-4-keto-butyl]-trimethyl-ammonium Formula: C19H30NO6+ MolecularWeight: 368.4446

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C.C1=CC=C(C=C1)C(=O)O

Isomeric SMILES

CC(C)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C12H23NO4.C7H6O2/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5;8-7(9)6-4-2-1-3-5-6/h9-10H,6-8H2,1-5H3;1-5H,(H,8,9)/p+1/t10-;/m1./s1