1-butyl-3-oxidanylidene-1-[2-[(1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl)amino]propanoyl]imidazolidine-1,3-diium-2-carboxylic acid

Systemtic Name: 1-butyl-3-oxidanylidene-1-[2-[(1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl)amino]propanoyl]imidazolidine-1,3-diium-2-carboxylic acid Openeye Name: 1-butyl-1-[2-[(1-carboxy-3-phenyl-propyl)amino]propanoyl]-3-oxo-imidazolidine-1,3-diium-2-carboxylic acid CAS Name: 1-butyl-1-[2-[(1-hydroxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxopropyl]-3-oxo-2-imidazolidine-1,3-diiumcarboxylic acid IUPAC Name: 1-butyl-1-[2-[(1-hydroxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3-oxoimidazolidine-1,3-diium-2-carboxylic acid Traditional Name: 1-butyl-1-[2-[(1-carboxy-3-phenyl-propyl)amino]propanoyl]-3-keto-imidazolidine-1,3-diium-2-carboxylic acid Formula: C21H31N3O6+2 MolecularWeight: 421.48734

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CC[N+](=O)C1C(=O)O)C(=O)C(C)NC(CCC2=CC=CC=C2)C(=O)O

Isomeric SMILES

CCCC[N+]1(CC[N+](=O)C1C(=O)O)C(=O)C(C)NC(CCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C21H29N3O6/c1-3-4-13-24(14-12-23(30)18(24)21(28)29)19(25)15(2)22-17(20(26)27)11-10-16-8-6-5-7-9-16/h5-9,15,17-18,22H,3-4,10-14H2,1-2H3/p+2