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

Systemtic Name: 4-[5-methyl-2-oxidanylidene-4-[4-[(pyridin-1-ium-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]butanoic acid ethanoate Openeye Name: 4-[5-methyl-2-oxo-4-[4-[(pyridin-1-ium-2-ylamino)methyl]-1-piperidyl]pyrimidin-1-yl]butanoic acid acetate CAS Name: 4-[5-methyl-2-oxo-4-[4-[(2-pyridin-1-iumylamino)methyl]-1-piperidinyl]-1-pyrimidinyl]butanoic acid acetate IUPAC Name: 4-[5-methyl-2-oxo-4-[4-[(pyridin-1-ium-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]butanoic acid acetate Traditional Name: 4-[2-keto-5-methyl-4-[4-[(pyridin-1-ium-2-ylamino)methyl]piperidino]pyrimidin-1-yl]butyric acid acetate Formula: C22H31N5O5 MolecularWeight: 445.51204

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27N5O3.C2H4O2/c1-15-14-25(10-4-6-18(26)27)20(28)23-19(15)24-11-7-16(8-12-24)13-22-17-5-2-3-9-21-17;1-2(3)4/h2-3,5,9,14,16H,4,6-8,10-13H2,1H3,(H,21,22)(H,26,27);1H3,(H,3,4)