3-[[2,5-bis(methoxycarbonyl)-4-[(3-oxidanidyl-3-oxidanylidene-propyl)azaniumyl]phenyl]azaniumyl]propanoate

Systemtic Name: 3-[[2,5-bis(methoxycarbonyl)-4-[(3-oxidanidyl-3-oxidanylidene-propyl)azaniumyl]phenyl]azaniumyl]propanoate Openeye Name: 3-[[2,5-bis(methoxycarbonyl)-4-[(3-oxido-3-oxo-propyl)ammonio]phenyl]ammonio]propanoate CAS Name: 3-[[2,5-bis(methoxycarbonyl)-4-[(3-oxido-3-oxopropyl)ammonio]phenyl]ammonio]propanoate IUPAC Name: 3-[[2,5-bis(methoxycarbonyl)-4-[(3-oxido-3-oxopropyl)azaniumyl]phenyl]azaniumyl]propanoate Traditional Name: 3-[[2,5-dicarbomethoxy-4-[(3-keto-3-oxido-propyl)ammonio]phenyl]ammonio]propionate Formula: C16H20N2O8 MolecularWeight: 368.3386

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1[NH2+]CCC(=O)[O-])C(=O)OC)[NH2+]CCC(=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1[NH2+]CCC(=O)[O-])C(=O)OC)[NH2+]CCC(=O)[O-]

InChI

InChI=1S/C16H20N2O8/c1-25-15(23)9-7-12(18-6-4-14(21)22)10(16(24)26-2)8-11(9)17-5-3-13(19)20/h7-8,17-18H,3-6H2,1-2H3,(H,19,20)(H,21,22)