2-[4-oxidanylidene-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-yl]ethanenitrile

Systemtic Name: 2-[4-oxidanylidene-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-yl]ethanenitrile Openeye Name: 2-[4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-yl]acetonitrile CAS Name: 2-[4-oxo-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-3-quinazolinyl]acetonitrile IUPAC Name: 2-[4-oxo-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-yl]acetonitrile Traditional Name: 2-[4-keto-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-yl]acetonitrile Formula: C20H22N6O+2 MolecularWeight: 362.42828

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=O)N2CC#N)C4=CC=CC=[NH+]4

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=O)N2CC#N)C4=CC=CC=[NH+]4

InChI

InChI=1S/C20H20N6O/c21-8-10-26-19(23-17-6-2-1-5-16(17)20(26)27)15-24-11-13-25(14-12-24)18-7-3-4-9-22-18/h1-7,9H,10-15H2/p+2