3-[5-methyl-2-oxidanylidene-4-[4-[(pyridin-1-ium-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]propanoic acid ethanoate

Systemtic Name: 3-[5-methyl-2-oxidanylidene-4-[4-[(pyridin-1-ium-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]propanoic acid ethanoate Openeye Name: 3-[5-methyl-2-oxo-4-[4-[(pyridin-1-ium-2-ylamino)methyl]-1-piperidyl]pyrimidin-1-yl]propanoic acid acetate CAS Name: 3-[5-methyl-2-oxo-4-[4-[(2-pyridin-1-iumylamino)methyl]-1-piperidinyl]-1-pyrimidinyl]propanoic acid acetate IUPAC Name: 3-[5-methyl-2-oxo-4-[4-[(pyridin-1-ium-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]propanoic acid acetate Traditional Name: 3-[2-keto-5-methyl-4-[4-[(pyridin-1-ium-2-ylamino)methyl]piperidino]pyrimidin-1-yl]propionic acid acetate Formula: C21H29N5O5 MolecularWeight: 431.48546

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)N=C1N2CCC(CC2)CNC3=CC=CC=[NH+]3)CCC(=O)O.CC(=O)[O-]

Isomeric SMILES

CC1=CN(C(=O)N=C1N2CCC(CC2)CNC3=CC=CC=[NH+]3)CCC(=O)O.CC(=O)[O-]

InChI

InChI=1S/C19H25N5O3.C2H4O2/c1-14-13-24(11-7-17(25)26)19(27)22-18(14)23-9-5-15(6-10-23)12-21-16-4-2-3-8-20-16;1-2(3)4/h2-4,8,13,15H,5-7,9-12H2,1H3,(H,20,21)(H,25,26);1H3,(H,3,4)