5-dodecanoyl-2-oxidanyl-benzoate; 4-hexadecyl-1-aza-4-azoniabicyclo[2.2.2]octane

Systemtic Name: 5-dodecanoyl-2-oxidanyl-benzoate; 4-hexadecyl-1-aza-4-azoniabicyclo[2.2.2]octane Openeye Name: 5-dodecanoyl-2-hydroxy-benzoate; 4-hexadecyl-1-aza-4-azoniabicyclo[2.2.2]octane CAS Name: 4-hexadecyl-1-aza-4-azoniabicyclo[2.2.2]octane; 2-hydroxy-5-(1-oxododecyl)benzoate IUPAC Name: 5-dodecanoyl-2-hydroxybenzoate; 4-hexadecyl-1-aza-4-azoniabicyclo[2.2.2]octane Traditional Name: 4-cetyl-1-aza-4-azoniabicyclo[2.2.2]octane; 2-hydroxy-5-lauroyl-benzoate Formula: C41H72N2O4 MolecularWeight: 657.02138

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]12CCN(CC1)CC2.CCCCCCCCCCCC(=O)C1=CC(=C(C=C1)O)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]12CCN(CC1)CC2.CCCCCCCCCCCC(=O)C1=CC(=C(C=C1)O)C(=O)[O-]

InChI

InChI=1S/C22H45N2.C19H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-20-16-23(17-21-24)18-22-24;1-2-3-4-5-6-7-8-9-10-11-17(20)15-12-13-18(21)16(14-15)19(22)23/h2-22H2,1H3;12-14,21H,2-11H2,1H3,(H,22,23)/q+1;/p-1