3-[[2-oxidanylidene-1-(1-pyridin-4-ylpiperidin-4-yl)-1,2-diazepan-2-ium-4-yl]carbonylamino]propanoic acid

Systemtic Name: 3-[[2-oxidanylidene-1-(1-pyridin-4-ylpiperidin-4-yl)-1,2-diazepan-2-ium-4-yl]carbonylamino]propanoic acid Openeye Name: 3-[[2-oxo-1-[1-(4-pyridyl)-4-piperidyl]diazepan-2-ium-4-carbonyl]amino]propanoic acid CAS Name: 3-[[oxo-[2-oxo-1-(1-pyridin-4-yl-4-piperidinyl)-4-diazepan-2-iumyl]methyl]amino]propanoic acid IUPAC Name: 3-[[2-oxo-1-(1-pyridin-4-ylpiperidin-4-yl)diazepan-2-ium-4-carbonyl]amino]propanoic acid Traditional Name: 3-[[2-keto-1-[1-(4-pyridyl)-4-piperidyl]diazepan-2-ium-4-carbonyl]amino]propionic acid Formula: C19H28N5O4+ MolecularWeight: 390.45672

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[N+](=O)N(C1)C2CCN(CC2)C3=CC=NC=C3)C(=O)NCCC(=O)O

Isomeric SMILES

C1CC(C[N+](=O)N(C1)C2CCN(CC2)C3=CC=NC=C3)C(=O)NCCC(=O)O

InChI

InChI=1S/C19H27N5O4/c25-18(26)5-10-21-19(27)15-2-1-11-23(24(28)14-15)17-6-12-22(13-7-17)16-3-8-20-9-4-16/h3-4,8-9,15,17H,1-2,5-7,10-14H2,(H-,21,25,26,27)/p+1