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

Systemtic Name: 6-bromanyl-7-methyl-3-phenylsulfanyl-3-(piperidin-1-ium-1-ylmethyl)-2H-chromen-4-one chloride Openeye Name: 6-bromo-7-methyl-3-phenylsulfanyl-3-(piperidin-1-ium-1-ylmethyl)chroman-4-one chloride CAS Name: 6-bromo-7-methyl-3-(phenylthio)-3-(1-piperidin-1-iumylmethyl)-3,4-dihydro-2H-1-benzopyran-4-one chloride IUPAC Name: 6-bromo-7-methyl-3-phenylsulfanyl-3-(piperidin-1-ium-1-ylmethyl)-2H-chromen-4-one chloride Traditional Name: 6-bromo-7-methyl-3-(phenylthio)-3-(piperidin-1-ium-1-ylmethyl)chroman-4-one chloride Formula: C22H25BrClNO2S MolecularWeight: 482.8614

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)OCC(C2=O)(C[NH+]3CCCCC3)SC4=CC=CC=C4)Br.[Cl-]

Isomeric SMILES

CC1=C(C=C2C(=C1)OCC(C2=O)(C[NH+]3CCCCC3)SC4=CC=CC=C4)Br.[Cl-]

InChI

InChI=1S/C22H24BrNO2S.ClH/c1-16-12-20-18(13-19(16)23)21(25)22(15-26-20,14-24-10-6-3-7-11-24)27-17-8-4-2-5-9-17;/h2,4-5,8-9,12-13H,3,6-7,10-11,14-15H2,1H3;1H