[(3R)-1-[[4-(6-butyl-4-oxidanylidene-1H-pyrimidin-2-yl)phenyl]methyl]piperidin-1-ium-3-yl]methylazanium

Systemtic Name: [(3R)-1-[[4-(6-butyl-4-oxidanylidene-1H-pyrimidin-2-yl)phenyl]methyl]piperidin-1-ium-3-yl]methylazanium Openeye Name: [(3R)-1-[[4-(6-butyl-4-oxo-1H-pyrimidin-2-yl)phenyl]methyl]piperidin-1-ium-3-yl]methylammonium CAS Name: [(3R)-1-[[4-(6-butyl-4-oxo-1H-pyrimidin-2-yl)phenyl]methyl]-3-piperidin-1-iumyl]methylammonium IUPAC Name: [(3R)-1-[[4-(6-butyl-4-oxo-1H-pyrimidin-2-yl)phenyl]methyl]piperidin-1-ium-3-yl]methylazanium Traditional Name: [(3R)-1-[4-(6-butyl-4-keto-1H-pyrimidin-2-yl)benzyl]piperidin-1-ium-3-yl]methylammonium Formula: C21H32N4O+2 MolecularWeight: 356.50498

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC(=O)N=C(N1)C2=CC=C(C=C2)C[NH+]3CCCC(C3)C[NH3+]

Isomeric SMILES

CCCCC1=CC(=O)N=C(N1)C2=CC=C(C=C2)C[NH+]3CCC[C@@H](C3)C[NH3+]

InChI

InChI=1S/C21H30N4O/c1-2-3-6-19-12-20(26)24-21(23-19)18-9-7-16(8-10-18)14-25-11-4-5-17(13-22)15-25/h7-10,12,17H,2-6,11,13-15,22H2,1H3,(H,23,24,26)/p+2/t17-/m1/s1