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

Systemtic Name: 2-[4-(azepan-1-ium-1-ylmethyl)phenyl]-6-cyclopentyl-1H-pyrimidin-4-one Openeye Name: 2-[4-(azepan-1-ium-1-ylmethyl)phenyl]-6-cyclopentyl-1H-pyrimidin-4-one CAS Name: 2-[4-(1-azepan-1-iumylmethyl)phenyl]-6-cyclopentyl-1H-pyrimidin-4-one IUPAC Name: 2-[4-(azepan-1-ium-1-ylmethyl)phenyl]-6-cyclopentyl-1H-pyrimidin-4-one Traditional Name: 2-[4-(azepan-1-ium-1-ylmethyl)phenyl]-6-cyclopentyl-1H-pyrimidin-4-one Formula: C22H30N3O+ MolecularWeight: 352.4931

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=CC=C(C=C2)C3=NC(=O)C=C(N3)C4CCCC4

Isomeric SMILES

C1CCC[NH+](CC1)CC2=CC=C(C=C2)C3=NC(=O)C=C(N3)C4CCCC4

InChI

InChI=1S/C22H29N3O/c26-21-15-20(18-7-3-4-8-18)23-22(24-21)19-11-9-17(10-12-19)16-25-13-5-1-2-6-14-25/h9-12,15,18H,1-8,13-14,16H2,(H,23,24,26)/p+1