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

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-yl-quinolin-1-ium-3-yl)methyl]furan-2-carboxamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-yl-quinolin-1-ium-3-yl)methyl]furan-2-carboxamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-(methylthio)-2-(1-pyrrolidinyl)-3-quinolin-1-iumyl]methyl]-2-furancarboxamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-1-ium-3-yl)methyl]furan-2-carboxamide Traditional Name: N-[[7-(methylthio)-2-pyrrolidino-quinolin-1-ium-3-yl]methyl]-N-piperonyl-2-furamide Formula: C28H28N3O4S+ MolecularWeight: 502.60462

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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)N6CCCC6

Isomeric SMILES

CSC1=CC2=[NH+]C(=C(C=C2C=C1)CN(CC3=CC4=C(C=C3)OCO4)C(=O)C5=CC=CO5)N6CCCC6

InChI

InChI=1S/C28H27N3O4S/c1-36-22-8-7-20-14-21(27(29-23(20)15-22)30-10-2-3-11-30)17-31(28(32)25-5-4-12-33-25)16-19-6-9-24-26(13-19)35-18-34-24/h4-9,12-15H,2-3,10-11,16-18H2,1H3/p+1