4-(pyridin-4-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-(pyridin-4-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-(4-pyridylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-(pyridin-4-ylmethyl)-1-[2-(2,6,6-trimethyl-1-cyclohexenyl)ethyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-(pyridin-4-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(4-pyridylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-1-ium-5-one Formula: C22H34N3O+ MolecularWeight: 356.52486

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(CCC1)(C)C)CC[NH+]2CCC(=O)N(CC2)CC3=CC=NC=C3

Isomeric SMILES

CC1=C(C(CCC1)(C)C)CC[NH+]2CCC(=O)N(CC2)CC3=CC=NC=C3

InChI

InChI=1S/C22H33N3O/c1-18-5-4-10-22(2,3)20(18)8-13-24-14-9-21(26)25(16-15-24)17-19-6-11-23-12-7-19/h6-7,11-12H,4-5,8-10,13-17H2,1-3H3/p+1