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

Systemtic Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-propan-2-yl-1H-pyrimidin-4-one Openeye Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-isopropyl-1H-pyrimidin-4-one CAS Name: 2-[3-(1-azepan-1-iumylmethyl)phenyl]-6-propan-2-yl-1H-pyrimidin-4-one IUPAC Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-propan-2-yl-1H-pyrimidin-4-one Traditional Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-isopropyl-1H-pyrimidin-4-one Formula: C20H28N3O+ MolecularWeight: 326.45582

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC(=O)N=C(N1)C2=CC(=CC=C2)C[NH+]3CCCCCC3

Isomeric SMILES

CC(C)C1=CC(=O)N=C(N1)C2=CC(=CC=C2)C[NH+]3CCCCCC3

InChI

InChI=1S/C20H27N3O/c1-15(2)18-13-19(24)22-20(21-18)17-9-7-8-16(12-17)14-23-10-5-3-4-6-11-23/h7-9,12-13,15H,3-6,10-11,14H2,1-2H3,(H,21,22,24)/p+1