methyl 2-[[6-[(2-azanylethylamino)methyl]-1-oxidanidyl-pyridin-1-ium-2-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoate

Systemtic Name: methyl 2-[[6-[(2-azanylethylamino)methyl]-1-oxidanidyl-pyridin-1-ium-2-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoate Openeye Name: methyl 2-[[6-[(2-aminoethylamino)methyl]-1-oxido-pyridin-1-ium-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate CAS Name: 2-[[[6-[(2-aminoethylamino)methyl]-1-oxido-2-pyridin-1-iumyl]-oxomethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid methyl ester IUPAC Name: methyl 2-[[6-[(2-aminoethylamino)methyl]-1-oxidopyridin-1-ium-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate Traditional Name: 2-[[6-[(2-aminoethylamino)methyl]-1-oxido-pyridin-1-ium-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propionic acid methyl ester Formula: C16H22N6O4 MolecularWeight: 362.38368

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CN=CN1)NC(=O)C2=[N+](C(=CC=C2)CNCCN)[O-]

Isomeric SMILES

COC(=O)C(CC1=CN=CN1)NC(=O)C2=[N+](C(=CC=C2)CNCCN)[O-]

InChI

InChI=1S/C16H22N6O4/c1-26-16(24)13(7-11-8-19-10-20-11)21-15(23)14-4-2-3-12(22(14)25)9-18-6-5-17/h2-4,8,10,13,18H,5-7,9,17H2,1H3,(H,19,20)(H,21,23)