methyl-[[4-(4-oxidanylidene-6-piperidin-1-ium-4-yl-1H-pyrimidin-2-yl)phenyl]methyl]-(1H-pyrazol-5-ylmethyl)azanium

Systemtic Name: methyl-[[4-(4-oxidanylidene-6-piperidin-1-ium-4-yl-1H-pyrimidin-2-yl)phenyl]methyl]-(1H-pyrazol-5-ylmethyl)azanium Openeye Name: methyl-[[4-(4-oxo-6-piperidin-1-ium-4-yl-1H-pyrimidin-2-yl)phenyl]methyl]-(1H-pyrazol-5-ylmethyl)ammonium CAS Name: methyl-[[4-[4-oxo-6-(4-piperidin-1-iumyl)-1H-pyrimidin-2-yl]phenyl]methyl]-(1H-pyrazol-5-ylmethyl)ammonium IUPAC Name: methyl-[[4-(4-oxo-6-piperidin-1-ium-4-yl-1H-pyrimidin-2-yl)phenyl]methyl]-(1H-pyrazol-5-ylmethyl)azanium Traditional Name: [4-(4-keto-6-piperidin-1-ium-4-yl-1H-pyrimidin-2-yl)benzyl]-methyl-(1H-pyrazol-5-ylmethyl)ammonium Formula: C21H28N6O+2 MolecularWeight: 380.48662

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CC1=CC=C(C=C1)C2=NC(=O)C=C(N2)C3CC[NH2+]CC3)CC4=CC=NN4

Isomeric SMILES

C[NH+](CC1=CC=C(C=C1)C2=NC(=O)C=C(N2)C3CC[NH2+]CC3)CC4=CC=NN4

InChI

InChI=1S/C21H26N6O/c1-27(14-18-8-11-23-26-18)13-15-2-4-17(5-3-15)21-24-19(12-20(28)25-21)16-6-9-22-10-7-16/h2-5,8,11-12,16,22H,6-7,9-10,13-14H2,1H3,(H,23,26)(H,24,25,28)/p+2