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

Systemtic Name: 4-[4-[4-[(1H-benzimidazol-1-ium-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxidanylidene-pyrimidin-1-yl]butanoic acid ethanoate Openeye Name: 4-[4-[4-[(1H-benzimidazol-1-ium-2-ylamino)methyl]-1-piperidyl]-5-methyl-2-oxo-pyrimidin-1-yl]butanoic acid acetate CAS Name: 4-[4-[4-[(1H-benzimidazol-1-ium-2-ylamino)methyl]-1-piperidinyl]-5-methyl-2-oxo-1-pyrimidinyl]butanoic acid acetate IUPAC Name: 4-[4-[4-[(1H-benzimidazol-1-ium-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]butanoic acid acetate Traditional Name: 4-[4-[4-[(1H-benzimidazol-1-ium-2-ylamino)methyl]piperidino]-2-keto-5-methyl-pyrimidin-1-yl]butyric acid acetate Formula: C24H32N6O5 MolecularWeight: 484.54808

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)N=C1N2CCC(CC2)CNC3=NC4=CC=CC=C4[NH2+]3)CCCC(=O)O.CC(=O)[O-]

Isomeric SMILES

CC1=CN(C(=O)N=C1N2CCC(CC2)CNC3=NC4=CC=CC=C4[NH2+]3)CCCC(=O)O.CC(=O)[O-]

InChI

InChI=1S/C22H28N6O3.C2H4O2/c1-15-14-28(10-4-7-19(29)30)22(31)26-20(15)27-11-8-16(9-12-27)13-23-21-24-17-5-2-3-6-18(17)25-21;1-2(3)4/h2-3,5-6,14,16H,4,7-13H2,1H3,(H,29,30)(H2,23,24,25);1H3,(H,3,4)