3-methyl-2-phenyl-pentanoate; triethyl(3-oxidanylpropyl)azanium; hydrobromide

Systemtic Name: 3-methyl-2-phenyl-pentanoate; triethyl(3-oxidanylpropyl)azanium; hydrobromide Openeye Name: 3-methyl-2-phenyl-pentanoate; triethyl(3-hydroxypropyl)ammonium; hydrobromide CAS Name: 3-methyl-2-phenylpentanoate; triethyl(3-hydroxypropyl)ammonium; hydrobromide IUPAC Name: 3-methyl-2-phenylpentanoate; triethyl(3-hydroxypropyl)azanium; hydrobromide Traditional Name: 3-methyl-2-phenyl-valerate; triethyl(3-hydroxypropyl)ammonium; hydrobromide Formula: C21H38BrNO3 MolecularWeight: 432.43532

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C1=CC=CC=C1)C(=O)[O-].CC[N+](CC)(CC)CCCO.Br

Isomeric SMILES

CCC(C)C(C1=CC=CC=C1)C(=O)[O-].CC[N+](CC)(CC)CCCO.Br

InChI

InChI=1S/C12H16O2.C9H22NO.BrH/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10;1-4-10(5-2,6-3)8-7-9-11;/h4-9,11H,3H2,1-2H3,(H,13,14);11H,4-9H2,1-3H3;1H/q;+1;/p-1