azanium 2-(dodecanoylamino)-3-(3-nitro-4-oxidanyl-phenyl)propanoate

Systemtic Name: azanium 2-(dodecanoylamino)-3-(3-nitro-4-oxidanyl-phenyl)propanoate Openeye Name: ammonium 2-(dodecanoylamino)-3-(4-hydroxy-3-nitro-phenyl)propanoate CAS Name: ammonium 3-(4-hydroxy-3-nitrophenyl)-2-(1-oxododecylamino)propanoate IUPAC Name: azanium 2-(dodecanoylamino)-3-(4-hydroxy-3-nitrophenyl)propanoate Traditional Name: ammonium 3-(4-hydroxy-3-nitro-phenyl)-2-(lauroylamino)propionate Formula: C21H35N3O6 MolecularWeight: 425.5191

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=O)NC(CC1=CC(=C(C=C1)O)[N+](=O)[O-])C(=O)[O-].[NH4+]

Isomeric SMILES

CCCCCCCCCCCC(=O)NC(CC1=CC(=C(C=C1)O)[N+](=O)[O-])C(=O)[O-].[NH4+]

InChI

InChI=1S/C21H32N2O6.H3N/c1-2-3-4-5-6-7-8-9-10-11-20(25)22-17(21(26)27)14-16-12-13-19(24)18(15-16)23(28)29;/h12-13,15,17,24H,2-11,14H2,1H3,(H,22,25)(H,26,27);1H3