4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methylsulfanyl-quinazoline

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methylsulfanyl-quinazoline Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methylsulfanyl-quinazoline CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(methylthio)quinazoline IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methylsulfanylquinazoline Traditional Name: 2-(methylthio)-4-(4-piperonylpiperazin-4-ium-1-yl)quinazoline Formula: C21H23N4O2S+ MolecularWeight: 395.49792

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC2=CC=CC=C2C(=N1)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CSC1=NC2=CC=CC=C2C(=N1)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H22N4O2S/c1-28-21-22-17-5-3-2-4-16(17)20(23-21)25-10-8-24(9-11-25)13-15-6-7-18-19(12-15)27-14-26-18/h2-7,12H,8-11,13-14H2,1H3/p+1