2-[2-(azepan-1-ium-1-ylmethyl)-4-oxidanylidene-quinazolin-3-yl]ethanenitrile

Systemtic Name: 2-[2-(azepan-1-ium-1-ylmethyl)-4-oxidanylidene-quinazolin-3-yl]ethanenitrile Openeye Name: 2-[2-(azepan-1-ium-1-ylmethyl)-4-oxo-quinazolin-3-yl]acetonitrile CAS Name: 2-[2-(1-azepan-1-iumylmethyl)-4-oxo-3-quinazolinyl]acetonitrile IUPAC Name: 2-[2-(azepan-1-ium-1-ylmethyl)-4-oxoquinazolin-3-yl]acetonitrile Traditional Name: 2-[2-(azepan-1-ium-1-ylmethyl)-4-keto-quinazolin-3-yl]acetonitrile Formula: C17H21N4O+ MolecularWeight: 297.37484

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=NC3=CC=CC=C3C(=O)N2CC#N

Isomeric SMILES

C1CCC[NH+](CC1)CC2=NC3=CC=CC=C3C(=O)N2CC#N

InChI

InChI=1S/C17H20N4O/c18-9-12-21-16(13-20-10-5-1-2-6-11-20)19-15-8-4-3-7-14(15)17(21)22/h3-4,7-8H,1-2,5-6,10-13H2/p+1