N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-morpholin-4-yl-quinolin-1-ium-3-yl)methyl]furan-2-carboxamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-morpholin-4-yl-quinolin-1-ium-3-yl)methyl]furan-2-carboxamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-morpholino-quinolin-1-ium-3-yl)methyl]furan-2-carboxamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-(methylthio)-2-(4-morpholinyl)-3-quinolin-1-iumyl]methyl]-2-furancarboxamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-morpholin-4-ylquinolin-1-ium-3-yl)methyl]furan-2-carboxamide Traditional Name: N-[[7-(methylthio)-2-morpholino-quinolin-1-ium-3-yl]methyl]-N-piperonyl-2-furamide Formula: C28H28N3O5S+ MolecularWeight: 518.60402

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC2=[NH+]C(=C(C=C2C=C1)CN(CC3=CC4=C(C=C3)OCO4)C(=O)C5=CC=CO5)N6CCOCC6

Isomeric SMILES

CSC1=CC2=[NH+]C(=C(C=C2C=C1)CN(CC3=CC4=C(C=C3)OCO4)C(=O)C5=CC=CO5)N6CCOCC6

InChI

InChI=1S/C28H27N3O5S/c1-37-22-6-5-20-14-21(27(29-23(20)15-22)30-8-11-33-12-9-30)17-31(28(32)25-3-2-10-34-25)16-19-4-7-24-26(13-19)36-18-35-24/h2-7,10,13-15H,8-9,11-12,16-18H2,1H3/p+1