2-(4-azanyl-6,7-dimethoxy-3-phenethyl-quinazolin-3-ium-2-yl)sulfanylethanenitrile

Systemtic Name: 2-(4-azanyl-6,7-dimethoxy-3-phenethyl-quinazolin-3-ium-2-yl)sulfanylethanenitrile Openeye Name: 2-(4-amino-6,7-dimethoxy-3-phenethyl-quinazolin-3-ium-2-yl)sulfanylacetonitrile CAS Name: 2-[(4-amino-6,7-dimethoxy-3-phenethyl-2-quinazolin-3-iumyl)thio]acetonitrile IUPAC Name: 2-(4-amino-6,7-dimethoxy-3-phenethylquinazolin-3-ium-2-yl)sulfanylacetonitrile Traditional Name: 2-[(4-amino-6,7-dimethoxy-3-phenethyl-quinazolin-3-ium-2-yl)thio]acetonitrile Formula: C20H21N4O2S+ MolecularWeight: 381.47134

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=[N+](C(=N2)SCC#N)CCC3=CC=CC=C3)N)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=[N+](C(=N2)SCC#N)CCC3=CC=CC=C3)N)OC

InChI

InChI=1S/C20H20N4O2S/c1-25-17-12-15-16(13-18(17)26-2)23-20(27-11-9-21)24(19(15)22)10-8-14-6-4-3-5-7-14/h3-7,12-13,22H,8,10-11H2,1-2H3/p+1