6,8-bis(bromanyl)-7-methyl-3-phenylsulfanyl-3-(piperidin-1-ium-1-ylmethyl)-2H-chromen-4-one chloride

Systemtic Name: 6,8-bis(bromanyl)-7-methyl-3-phenylsulfanyl-3-(piperidin-1-ium-1-ylmethyl)-2H-chromen-4-one chloride Openeye Name: 6,8-dibromo-7-methyl-3-phenylsulfanyl-3-(piperidin-1-ium-1-ylmethyl)chroman-4-one chloride CAS Name: 6,8-dibromo-7-methyl-3-(phenylthio)-3-(1-piperidin-1-iumylmethyl)-3,4-dihydro-2H-1-benzopyran-4-one chloride IUPAC Name: 6,8-dibromo-7-methyl-3-phenylsulfanyl-3-(piperidin-1-ium-1-ylmethyl)-2H-chromen-4-one chloride Traditional Name: 6,8-dibromo-7-methyl-3-(phenylthio)-3-(piperidin-1-ium-1-ylmethyl)chroman-4-one chloride Formula: C22H24Br2ClNO2S MolecularWeight: 561.75746

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1Br)OCC(C2=O)(C[NH+]3CCCCC3)SC4=CC=CC=C4)Br.[Cl-]

Isomeric SMILES

CC1=C(C=C2C(=C1Br)OCC(C2=O)(C[NH+]3CCCCC3)SC4=CC=CC=C4)Br.[Cl-]

InChI

InChI=1S/C22H23Br2NO2S.ClH/c1-15-18(23)12-17-20(19(15)24)27-14-22(21(17)26,13-25-10-6-3-7-11-25)28-16-8-4-2-5-9-16;/h2,4-5,8-9,12H,3,6-7,10-11,13-14H2,1H3;1H