4-[(2-hexadecylphenyl)methyl-dimethyl-azaniumyl]butanoate

Systemtic Name: 4-[(2-hexadecylphenyl)methyl-dimethyl-azaniumyl]butanoate Openeye Name: 4-[(2-hexadecylphenyl)methyl-dimethyl-ammonio]butanoate CAS Name: 4-[(2-hexadecylphenyl)methyl-dimethylammonio]butanoate IUPAC Name: 4-[(2-hexadecylphenyl)methyl-dimethylazaniumyl]butanoate Traditional Name: 4-[(2-cetylbenzyl)-dimethyl-ammonio]butyrate Formula: C29H51NO2 MolecularWeight: 445.72074

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC1=CC=CC=C1C[N+](C)(C)CCCC(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCC1=CC=CC=C1C[N+](C)(C)CCCC(=O)[O-]

InChI

InChI=1S/C29H51NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22-18-19-23-28(27)26-30(2,3)25-20-24-29(31)32/h18-19,22-23H,4-17,20-21,24-26H2,1-3H3