sodium 3-[[1-(1-azanylpyrrol-1-ium-1-yl)-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]aziridine-2-carboxylic acid

Systemtic Name: sodium 3-[[1-(1-azanylpyrrol-1-ium-1-yl)-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]aziridine-2-carboxylic acid Openeye Name: sodium 3-[[2-(1-aminopyrrol-1-ium-1-yl)-1-benzyl-2-oxo-ethyl]carbamoyl]aziridine-2-carboxylic acid CAS Name: sodium 3-[[[1-(1-amino-1-pyrrol-1-iumyl)-1-oxo-3-phenylpropan-2-yl]amino]-oxomethyl]-2-aziridinecarboxylic acid IUPAC Name: sodium 3-[[1-(1-aminopyrrol-1-ium-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid Traditional Name: sodium 3-[[2-(1-aminopyrrol-1-ium-1-yl)-1-benzyl-2-keto-ethyl]carbamoyl]ethylenimine-2-carboxylic acid Formula: C17H19N4NaO4+2 MolecularWeight: 366.34693

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)[N+]2(C=CC=C2)N)NC(=O)C3C(N3)C(=O)O.[Na+]

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)[N+]2(C=CC=C2)N)NC(=O)C3C(N3)C(=O)O.[Na+]

InChI

InChI=1S/C17H18N4O4.Na/c18-21(8-4-5-9-21)16(23)12(10-11-6-2-1-3-7-11)19-15(22)13-14(20-13)17(24)25;/h1-9,12-14,20H,10,18H2,(H-,19,22,24,25);/q;+1/p+1