3-ethyl-4-methyl-pentanoic acid; 8-methyl-8-(phenylmethyl)-8-azoniabicyclo[3.2.1]octane; bromide

Systemtic Name: 3-ethyl-4-methyl-pentanoic acid; 8-methyl-8-(phenylmethyl)-8-azoniabicyclo[3.2.1]octane; bromide Openeye Name: 8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octane; 3-ethyl-4-methyl-pentanoic acid; bromide CAS Name: 3-ethyl-4-methylpentanoic acid; 8-methyl-8-(phenylmethyl)-8-azoniabicyclo[3.2.1]octane; bromide IUPAC Name: 8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octane; 3-ethyl-4-methylpentanoic acid; bromide Traditional Name: 8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octane; 3-ethyl-4-methyl-valeric acid; bromide Formula: C23H38BrNO2 MolecularWeight: 440.45732

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(=O)O)C(C)C.C[N+]1(C2CCCC1CC2)CC3=CC=CC=C3.[Br-]

Isomeric SMILES

CCC(CC(=O)O)C(C)C.C[N+]1(C2CCCC1CC2)CC3=CC=CC=C3.[Br-]

InChI

InChI=1S/C15H22N.C8H16O2.BrH/c1-16(12-13-6-3-2-4-7-13)14-8-5-9-15(16)11-10-14;1-4-7(6(2)3)5-8(9)10;/h2-4,6-7,14-15H,5,8-12H2,1H3;6-7H,4-5H2,1-3H3,(H,9,10);1H/q+1;;/p-1