2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-(2-methylpropyl)-1H-pyrimidin-4-one

Systemtic Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-(2-methylpropyl)-1H-pyrimidin-4-one Openeye Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-isobutyl-1H-pyrimidin-4-one CAS Name: 2-[3-(1-azepan-1-iumylmethyl)phenyl]-6-(2-methylpropyl)-1H-pyrimidin-4-one IUPAC Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-(2-methylpropyl)-1H-pyrimidin-4-one Traditional Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-isobutyl-1H-pyrimidin-4-one Formula: C21H30N3O+ MolecularWeight: 340.4824

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=CC(=O)N=C(N1)C2=CC(=CC=C2)C[NH+]3CCCCCC3

Isomeric SMILES

CC(C)CC1=CC(=O)N=C(N1)C2=CC(=CC=C2)C[NH+]3CCCCCC3

InChI

InChI=1S/C21H29N3O/c1-16(2)12-19-14-20(25)23-21(22-19)18-9-7-8-17(13-18)15-24-10-5-3-4-6-11-24/h7-9,13-14,16H,3-6,10-12,15H2,1-2H3,(H,22,23,25)/p+1