6-tert-butyl-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-1H-pyrimidin-4-one

Systemtic Name: 6-tert-butyl-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-1H-pyrimidin-4-one Openeye Name: 6-tert-butyl-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-1H-pyrimidin-4-one CAS Name: 6-tert-butyl-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-1H-pyrimidin-4-one IUPAC Name: 6-tert-butyl-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-1H-pyrimidin-4-one Traditional Name: 6-tert-butyl-2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-1H-pyrimidin-4-one Formula: C20H28N3O2+ MolecularWeight: 342.45522

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=O)N=C(N1)C2=CC=C(C=C2)C[NH+]3CCCOCC3

Isomeric SMILES

CC(C)(C)C1=CC(=O)N=C(N1)C2=CC=C(C=C2)C[NH+]3CCCOCC3

InChI

InChI=1S/C20H27N3O2/c1-20(2,3)17-13-18(24)22-19(21-17)16-7-5-15(6-8-16)14-23-9-4-11-25-12-10-23/h5-8,13H,4,9-12,14H2,1-3H3,(H,21,22,24)/p+1