3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one

Systemtic Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one Openeye Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one CAS Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1-piperidin-1-iumyl)ethylthio]-4-quinazolinone IUPAC Name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-piperidin-1-ium-1-ylethylsulfanyl)quinazolin-4-one Traditional Name: 3-homoveratryl-2-(2-piperidin-1-ium-1-ylethylthio)quinazolin-4-one Formula: C25H32N3O3S+ MolecularWeight: 454.60488

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCN2C(=O)C3=CC=CC=C3N=C2SCC[NH+]4CCCCC4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCN2C(=O)C3=CC=CC=C3N=C2SCC[NH+]4CCCCC4)OC

InChI

InChI=1S/C25H31N3O3S/c1-30-22-11-10-19(18-23(22)31-2)12-15-28-24(29)20-8-4-5-9-21(20)26-25(28)32-17-16-27-13-6-3-7-14-27/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3/p+1