4-(2-methylpropyl)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-(2-methylpropyl)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-isobutyl-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-(2-methylpropyl)-1-[[4-(2-pyrimidinyloxy)phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-(2-methylpropyl)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-isobutyl-1-[4-(2-pyrimidyloxy)benzyl]-1,4-diazepan-1-ium-5-one Formula: C20H27N4O2+ MolecularWeight: 355.45398

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1CC[NH+](CCC1=O)CC2=CC=C(C=C2)OC3=NC=CC=N3

Isomeric SMILES

CC(C)CN1CC[NH+](CCC1=O)CC2=CC=C(C=C2)OC3=NC=CC=N3

InChI

InChI=1S/C20H26N4O2/c1-16(2)14-24-13-12-23(11-8-19(24)25)15-17-4-6-18(7-5-17)26-20-21-9-3-10-22-20/h3-7,9-10,16H,8,11-15H2,1-2H3/p+1