2-[2-[[4-(2-nitrophenyl)piperazin-1-ium-1-yl]methyl]-4-oxidanylidene-quinazolin-3-yl]ethanenitrile

Systemtic Name: 2-[2-[[4-(2-nitrophenyl)piperazin-1-ium-1-yl]methyl]-4-oxidanylidene-quinazolin-3-yl]ethanenitrile Openeye Name: 2-[2-[[4-(2-nitrophenyl)piperazin-1-ium-1-yl]methyl]-4-oxo-quinazolin-3-yl]acetonitrile CAS Name: 2-[2-[[4-(2-nitrophenyl)-1-piperazin-1-iumyl]methyl]-4-oxo-3-quinazolinyl]acetonitrile IUPAC Name: 2-[2-[[4-(2-nitrophenyl)piperazin-1-ium-1-yl]methyl]-4-oxoquinazolin-3-yl]acetonitrile Traditional Name: 2-[4-keto-2-[[4-(2-nitrophenyl)piperazin-1-ium-1-yl]methyl]quinazolin-3-yl]acetonitrile Formula: C21H21N6O3+ MolecularWeight: 405.42984

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=O)N2CC#N)C4=CC=CC=C4[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=O)N2CC#N)C4=CC=CC=C4[N+](=O)[O-]

InChI

InChI=1S/C21H20N6O3/c22-9-10-26-20(23-17-6-2-1-5-16(17)21(26)28)15-24-11-13-25(14-12-24)18-7-3-4-8-19(18)27(29)30/h1-8H,10-15H2/p+1