2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-methoxycarbonyl-quinazolin-4-olate

Systemtic Name: 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-methoxycarbonyl-quinazolin-4-olate Openeye Name: 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-methoxycarbonyl-quinazolin-4-olate CAS Name: 2-[[4-(3-chlorophenyl)-1-piperazin-1-iumyl]methyl]-7-methoxycarbonyl-4-quinazolinolate IUPAC Name: 2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-7-methoxycarbonylquinazolin-4-olate Traditional Name: 7-carbomethoxy-2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-olate Formula: C21H21ClN4O3 MolecularWeight: 412.86944

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)C(=NC(=N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl)[O-]

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)C(=NC(=N2)C[NH+]3CCN(CC3)C4=CC(=CC=C4)Cl)[O-]

InChI

InChI=1S/C21H21ClN4O3/c1-29-21(28)14-5-6-17-18(11-14)23-19(24-20(17)27)13-25-7-9-26(10-8-25)16-4-2-3-15(22)12-16/h2-6,11-12H,7-10,13H2,1H3,(H,23,24,27)