1-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxidanylidene-2-sulfanylidene-1H-quinazolin-7-yl]carbonyl]-4-piperidin-1-ium-1-yl-piperidine-4-carboxamide

Systemtic Name: 1-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxidanylidene-2-sulfanylidene-1H-quinazolin-7-yl]carbonyl]-4-piperidin-1-ium-1-yl-piperidine-4-carboxamide Openeye Name: 1-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-1H-quinazoline-7-carbonyl]-4-piperidin-1-ium-1-yl-piperidine-4-carboxamide CAS Name: 1-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazolin-7-yl]-oxomethyl]-4-(1-piperidin-1-iumyl)-4-piperidinecarboxamide IUPAC Name: 1-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide Traditional Name: 1-(4-keto-3-piperonyl-2-thioxo-1H-quinazoline-7-carbonyl)-4-piperidin-1-ium-1-yl-isonipecotamide Formula: C28H32N5O5S+ MolecularWeight: 550.64918

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)C2(CCN(CC2)C(=O)C3=CC4=C(C=C3)C(=O)N(C(=S)N4)CC5=CC6=C(C=C5)OCO6)C(=O)N

Isomeric SMILES

C1CC[NH+](CC1)C2(CCN(CC2)C(=O)C3=CC4=C(C=C3)C(=O)N(C(=S)N4)CC5=CC6=C(C=C5)OCO6)C(=O)N

InChI

InChI=1S/C28H31N5O5S/c29-26(36)28(32-10-2-1-3-11-32)8-12-31(13-9-28)24(34)19-5-6-20-21(15-19)30-27(39)33(25(20)35)16-18-4-7-22-23(14-18)38-17-37-22/h4-7,14-15H,1-3,8-13,16-17H2,(H2,29,36)(H,30,39)/p+1