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

Systemtic Name: 2-[4-(azepan-1-ium-1-ylmethyl)phenyl]-6-pyridin-2-yl-1H-pyrimidin-4-one Openeye Name: 2-[4-(azepan-1-ium-1-ylmethyl)phenyl]-6-(2-pyridyl)-1H-pyrimidin-4-one CAS Name: 2-[4-(1-azepan-1-iumylmethyl)phenyl]-6-(2-pyridinyl)-1H-pyrimidin-4-one IUPAC Name: 2-[4-(azepan-1-ium-1-ylmethyl)phenyl]-6-pyridin-2-yl-1H-pyrimidin-4-one Traditional Name: 2-[4-(azepan-1-ium-1-ylmethyl)phenyl]-6-(2-pyridyl)-1H-pyrimidin-4-one Formula: C22H25N4O+ MolecularWeight: 361.4601

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=CC=C(C=C2)C3=NC(=O)C=C(N3)C4=CC=CC=N4

Isomeric SMILES

C1CCC[NH+](CC1)CC2=CC=C(C=C2)C3=NC(=O)C=C(N3)C4=CC=CC=N4

InChI

InChI=1S/C22H24N4O/c27-21-15-20(19-7-3-4-12-23-19)24-22(25-21)18-10-8-17(9-11-18)16-26-13-5-1-2-6-14-26/h3-4,7-12,15H,1-2,5-6,13-14,16H2,(H,24,25,27)/p+1