2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-(4-hydroxyphenyl)-1H-pyrimidin-4-one

Systemtic Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-(4-hydroxyphenyl)-1H-pyrimidin-4-one Openeye Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-(4-hydroxyphenyl)-1H-pyrimidin-4-one CAS Name: 2-[3-(1-azepan-1-iumylmethyl)phenyl]-6-(4-hydroxyphenyl)-1H-pyrimidin-4-one IUPAC Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-(4-hydroxyphenyl)-1H-pyrimidin-4-one Traditional Name: 2-[3-(azepan-1-ium-1-ylmethyl)phenyl]-6-(4-hydroxyphenyl)-1H-pyrimidin-4-one Formula: C23H26N3O2+ MolecularWeight: 376.47144

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H25N3O2/c27-20-10-8-18(9-11-20)21-15-22(28)25-23(24-21)19-7-5-6-17(14-19)16-26-12-3-1-2-4-13-26/h5-11,14-15,27H,1-4,12-13,16H2,(H,24,25,28)/p+1