(4-chloranyl-2-methyl-phenyl)-[(3S)-1-[(3-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-3-yl]methanone

Systemtic Name: (4-chloranyl-2-methyl-phenyl)-[(3S)-1-[(3-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-3-yl]methanone Openeye Name: (4-chloro-2-methyl-phenyl)-[(3S)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]piperidin-1-ium-3-yl]methanone CAS Name: (4-chloro-2-methylphenyl)-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-piperidin-1-iumyl]methanone IUPAC Name: (4-chloro-2-methylphenyl)-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone Traditional Name: (4-chloro-2-methyl-phenyl)-[(3S)-1-vanillylpiperidin-1-ium-3-yl]methanone Formula: C21H25ClNO3+ MolecularWeight: 374.8811

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Cl)C(=O)C2CCC[NH+](C2)CC3=CC(=C(C=C3)O)OC

Isomeric SMILES

CC1=C(C=CC(=C1)Cl)C(=O)[C@H]2CCC[NH+](C2)CC3=CC(=C(C=C3)O)OC

InChI

InChI=1S/C21H24ClNO3/c1-14-10-17(22)6-7-18(14)21(25)16-4-3-9-23(13-16)12-15-5-8-19(24)20(11-15)26-2/h5-8,10-11,16,24H,3-4,9,12-13H2,1-2H3/p+1/t16-/m0/s1