6-[3-(2,6-dimethylpiperidin-1-ium-1-yl)-2-oxidanyl-propoxy]-2-methyl-xanthen-9-one chloride

Systemtic Name: 6-[3-(2,6-dimethylpiperidin-1-ium-1-yl)-2-oxidanyl-propoxy]-2-methyl-xanthen-9-one chloride Openeye Name: 6-[3-(2,6-dimethylpiperidin-1-ium-1-yl)-2-hydroxy-propoxy]-2-methyl-xanthen-9-one chloride CAS Name: 6-[3-(2,6-dimethyl-1-piperidin-1-iumyl)-2-hydroxypropoxy]-2-methyl-9-xanthenone chloride IUPAC Name: 6-[3-(2,6-dimethylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]-2-methylxanthen-9-one chloride Traditional Name: 6-[3-(2,6-dimethylpiperidin-1-ium-1-yl)-2-hydroxy-propoxy]-2-methyl-xanthone chloride Formula: C24H30ClNO4 MolecularWeight: 431.9523

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC([NH+]1CC(COC2=CC3=C(C=C2)C(=O)C4=C(O3)C=CC(=C4)C)O)C.[Cl-]

Isomeric SMILES

CC1CCCC([NH+]1CC(COC2=CC3=C(C=C2)C(=O)C4=C(O3)C=CC(=C4)C)O)C.[Cl-]

InChI

InChI=1S/C24H29NO4.ClH/c1-15-7-10-22-21(11-15)24(27)20-9-8-19(12-23(20)29-22)28-14-18(26)13-25-16(2)5-4-6-17(25)3;/h7-12,16-18,26H,4-6,13-14H2,1-3H3;1H