4-[[5-nitro-6-[(4-oxidanidyl-4-oxidanylidene-butyl)amino]pyridin-1-ium-2-yl]amino]butanoate

Systemtic Name: 4-[[5-nitro-6-[(4-oxidanidyl-4-oxidanylidene-butyl)amino]pyridin-1-ium-2-yl]amino]butanoate Openeye Name: 4-[[5-nitro-6-[(4-oxido-4-oxo-butyl)amino]pyridin-1-ium-2-yl]amino]butanoate CAS Name: 4-[[5-nitro-6-[(4-oxido-4-oxobutyl)amino]-2-pyridin-1-iumyl]amino]butanoate IUPAC Name: 4-[[5-nitro-6-[(4-oxido-4-oxobutyl)amino]pyridin-1-ium-2-yl]amino]butanoate Traditional Name: 4-[[6-[(4-keto-4-oxido-butyl)amino]-5-nitro-pyridin-1-ium-2-yl]amino]butyrate Formula: C13H17N4O6- MolecularWeight: 325.29728

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=[NH+]C(=C1[N+](=O)[O-])NCCCC(=O)[O-])NCCCC(=O)[O-]

Isomeric SMILES

C1=CC(=[NH+]C(=C1[N+](=O)[O-])NCCCC(=O)[O-])NCCCC(=O)[O-]

InChI

InChI=1S/C13H18N4O6/c18-11(19)3-1-7-14-10-6-5-9(17(22)23)13(16-10)15-8-2-4-12(20)21/h5-6H,1-4,7-8H2,(H,18,19)(H,20,21)(H2,14,15,16)/p-1