4-(4-azanyl-3-cycloheptyl-6,7-dimethoxy-quinazolin-3-ium-2-yl)sulfanylbutanenitrile

Systemtic Name: 4-(4-azanyl-3-cycloheptyl-6,7-dimethoxy-quinazolin-3-ium-2-yl)sulfanylbutanenitrile Openeye Name: 4-(4-amino-3-cycloheptyl-6,7-dimethoxy-quinazolin-3-ium-2-yl)sulfanylbutanenitrile CAS Name: 4-[(4-amino-3-cycloheptyl-6,7-dimethoxy-2-quinazolin-3-iumyl)thio]butanenitrile IUPAC Name: 4-(4-amino-3-cycloheptyl-6,7-dimethoxyquinazolin-3-ium-2-yl)sulfanylbutanenitrile Traditional Name: 4-[(4-amino-3-cycloheptyl-6,7-dimethoxy-quinazolin-3-ium-2-yl)thio]butyronitrile Formula: C21H29N4O2S+ MolecularWeight: 401.54556

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=[N+](C(=N2)SCCCC#N)C3CCCCCC3)N)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=[N+](C(=N2)SCCCC#N)C3CCCCCC3)N)OC

InChI

InChI=1S/C21H28N4O2S/c1-26-18-13-16-17(14-19(18)27-2)24-21(28-12-8-7-11-22)25(20(16)23)15-9-5-3-4-6-10-15/h13-15,23H,3-10,12H2,1-2H3/p+1