2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxidanylidene-2-sulfanylidene-1H-quinazolin-7-yl]carbonylamino]ethyl-dimethyl-azanium

Systemtic Name: 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxidanylidene-2-sulfanylidene-1H-quinazolin-7-yl]carbonylamino]ethyl-dimethyl-azanium Openeye Name: 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-1H-quinazoline-7-carbonyl]amino]ethyl-dimethyl-ammonium CAS Name: 2-[[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazolin-7-yl]-oxomethyl]amino]ethyl-dimethylammonium IUPAC Name: 2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl-dimethylazanium Traditional Name: 2-[(4-keto-3-piperonyl-2-thioxo-1H-quinazoline-7-carbonyl)amino]ethyl-dimethyl-ammonium Formula: C21H23N4O4S+ MolecularWeight: 427.49672

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCNC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C[NH+](C)CCNC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H22N4O4S/c1-24(2)8-7-22-19(26)14-4-5-15-16(10-14)23-21(30)25(20(15)27)11-13-3-6-17-18(9-13)29-12-28-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,26)(H,23,30)/p+1