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

Systemtic Name: 3-[4-[4-[(1H-benzimidazol-1-ium-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxidanylidene-pyrimidin-1-yl]propanoic acid ethanoate Openeye Name: 3-[4-[4-[(1H-benzimidazol-1-ium-2-ylamino)methyl]-1-piperidyl]-5-methyl-2-oxo-pyrimidin-1-yl]propanoic acid acetate CAS Name: 3-[4-[4-[(1H-benzimidazol-1-ium-2-ylamino)methyl]-1-piperidinyl]-5-methyl-2-oxo-1-pyrimidinyl]propanoic acid acetate IUPAC Name: 3-[4-[4-[(1H-benzimidazol-1-ium-2-ylamino)methyl]piperidin-1-yl]-5-methyl-2-oxopyrimidin-1-yl]propanoic acid acetate Traditional Name: 3-[4-[4-[(1H-benzimidazol-1-ium-2-ylamino)methyl]piperidino]-2-keto-5-methyl-pyrimidin-1-yl]propionic acid acetate Formula: C23H30N6O5 MolecularWeight: 470.5215

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N6O3.C2H4O2/c1-14-13-27(11-8-18(28)29)21(30)25-19(14)26-9-6-15(7-10-26)12-22-20-23-16-4-2-3-5-17(16)24-20;1-2(3)4/h2-5,13,15H,6-12H2,1H3,(H,28,29)(H2,22,23,24);1H3,(H,3,4)