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

Systemtic Name: (3S)-1-[[3-(6-butyl-4-oxidanylidene-1H-pyrimidin-2-yl)phenyl]methyl]piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-[[3-(6-butyl-4-oxo-1H-pyrimidin-2-yl)phenyl]methyl]piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-[[3-(6-butyl-4-oxo-1H-pyrimidin-2-yl)phenyl]methyl]-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-1-[[3-(6-butyl-4-oxo-1H-pyrimidin-2-yl)phenyl]methyl]piperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-[3-(6-butyl-4-keto-1H-pyrimidin-2-yl)benzyl]piperidin-1-ium-3-carboxamide Formula: C21H29N4O2+ MolecularWeight: 369.48056

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N4O2/c1-2-3-9-18-12-19(26)24-21(23-18)16-7-4-6-15(11-16)13-25-10-5-8-17(14-25)20(22)27/h4,6-7,11-12,17H,2-3,5,8-10,13-14H2,1H3,(H2,22,27)(H,23,24,26)/p+1/t17-/m0/s1