4-(azepan-1-ium-1-yl)-2-(4-nitrophenyl)quinazoline chloride

Systemtic Name: 4-(azepan-1-ium-1-yl)-2-(4-nitrophenyl)quinazoline chloride Openeye Name: 4-(azepan-1-ium-1-yl)-2-(4-nitrophenyl)quinazoline chloride CAS Name: 4-(1-azepan-1-iumyl)-2-(4-nitrophenyl)quinazoline chloride IUPAC Name: 4-(azepan-1-ium-1-yl)-2-(4-nitrophenyl)quinazoline chloride Traditional Name: 4-(azepan-1-ium-1-yl)-2-(4-nitrophenyl)quinazoline chloride Formula: C20H21ClN4O2 MolecularWeight: 384.85934

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20N4O2.ClH/c25-24(26)16-11-9-15(10-12-16)19-21-18-8-4-3-7-17(18)20(22-19)23-13-5-1-2-6-14-23;/h3-4,7-12H,1-2,5-6,13-14H2;1H