trimethyl-(phenylmethyl)azanium; 3,4,5-tris(oxidanyl)cyclohexene-1-carboxylate

Systemtic Name: trimethyl-(phenylmethyl)azanium; 3,4,5-tris(oxidanyl)cyclohexene-1-carboxylate Openeye Name: benzyl(trimethyl)ammonium; 3,4,5-trihydroxycyclohexene-1-carboxylate CAS Name: 3,4,5-trihydroxy-1-cyclohexenecarboxylate; trimethyl-(phenylmethyl)ammonium IUPAC Name: benzyl(trimethyl)azanium; 3,4,5-trihydroxycyclohexene-1-carboxylate Traditional Name: benzyl(trimethyl)ammonium; 3,4,5-trihydroxycyclohexene-1-carboxylate Formula: C17H25NO5 MolecularWeight: 323.3841

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(C)CC1=CC=CC=C1.C1C(C(C(C=C1C(=O)[O-])O)O)O

Isomeric SMILES

C[N+](C)(C)CC1=CC=CC=C1.C1C(C(C(C=C1C(=O)[O-])O)O)O

InChI

InChI=1S/C10H16N.C7H10O5/c1-11(2,3)9-10-7-5-4-6-8-10;8-4-1-3(7(11)12)2-5(9)6(4)10/h4-8H,9H2,1-3H3;1,4-6,8-10H,2H2,(H,11,12)/q+1;/p-1