2-[4-(azepan-1-ium-1-yl)quinazolin-2-yl]phenolate

Systemtic Name: 2-[4-(azepan-1-ium-1-yl)quinazolin-2-yl]phenolate Openeye Name: 2-[4-(azepan-1-ium-1-yl)quinazolin-2-yl]phenolate CAS Name: 2-[4-(1-azepan-1-iumyl)-2-quinazolinyl]phenolate IUPAC Name: 2-[4-(azepan-1-ium-1-yl)quinazolin-2-yl]phenolate Traditional Name: 2-[4-(azepan-1-ium-1-yl)quinazolin-2-yl]phenolate Formula: C20H21N3O MolecularWeight: 319.40024

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)C2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4[O-]

Isomeric SMILES

C1CCC[NH+](CC1)C2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4[O-]

InChI

InChI=1S/C20H21N3O/c24-18-12-6-4-10-16(18)19-21-17-11-5-3-9-15(17)20(22-19)23-13-7-1-2-8-14-23/h3-6,9-12,24H,1-2,7-8,13-14H2