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

Systemtic Name: 4-(cyclohexylmethyl)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-(cyclohexylmethyl)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-(cyclohexylmethyl)-1-[[4-(2-pyrimidinyloxy)phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-(cyclohexylmethyl)-1-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(cyclohexylmethyl)-1-[4-(2-pyrimidyloxy)benzyl]-1,4-diazepan-1-ium-5-one Formula: C23H31N4O2+ MolecularWeight: 395.51784

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)CN2CC[NH+](CCC2=O)CC3=CC=C(C=C3)OC4=NC=CC=N4

Isomeric SMILES

C1CCC(CC1)CN2CC[NH+](CCC2=O)CC3=CC=C(C=C3)OC4=NC=CC=N4

InChI

InChI=1S/C23H30N4O2/c28-22-11-14-26(15-16-27(22)18-19-5-2-1-3-6-19)17-20-7-9-21(10-8-20)29-23-24-12-4-13-25-23/h4,7-10,12-13,19H,1-3,5-6,11,14-18H2/p+1