2-[1,3-benzodioxol-5-ylmethylcarbamothioyl-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]amino]ethyl-dimethyl-azanium

Systemtic Name: 2-[1,3-benzodioxol-5-ylmethylcarbamothioyl-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]amino]ethyl-dimethyl-azanium Openeye Name: 2-[1,3-benzodioxol-5-ylmethylcarbamothioyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(1,3-benzodioxol-5-ylmethylamino)-sulfanylidenemethyl]-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]ethyl-dimethylammonium IUPAC Name: 2-[1,3-benzodioxol-5-ylmethylcarbamothioyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]ethyl-dimethylazanium Traditional Name: 2-[(4-keto-1H-quinazolin-2-yl)methyl-(piperonylthiocarbamoyl)amino]ethyl-dimethyl-ammonium Formula: C22H26N5O3S+ MolecularWeight: 440.53854

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=S)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C[NH+](C)CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=S)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H25N5O3S/c1-26(2)9-10-27(13-20-24-17-6-4-3-5-16(17)21(28)25-20)22(31)23-12-15-7-8-18-19(11-15)30-14-29-18/h3-8,11H,9-10,12-14H2,1-2H3,(H,23,31)(H,24,25,28)/p+1