(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one

C19H22NO+ — CID 7072936

IUPAC(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
SMILESC[C@@H]1C(=O)[C@@H](C)[C@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1
InChIInChI=1S/C19H21NO/c1-13-17(15-9-5-3-6-10-15)20-18(14(2)19(13)21)16-11-7-4-8-12-16/h3-14,17-18,20H,1-2H3/p+1/t13-,14-,17-,18+/m0/s1
InChIKeyKRIROHZWSALYAG-DFEHZGFQSA-O
MW280.39 g/mol
LogP2.89
Rot. Bonds2

About (2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one

(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one (PubChem CID 7072936) has the molecular formula C19H22NO+ and a molecular weight of 280.39 g/mol. Its IUPAC name is (2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
PubChem CID7072936
Molecular FormulaC19H22NO+
Molecular Weight280.39 g/mol
Exact Mass280.17
IUPAC Name(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
SMILESC[C@@H]1C(=O)[C@@H](C)[C@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1
InChIInChI=1S/C19H21NO/c1-13-17(15-9-5-3-6-10-15)20-18(14(2)19(13)21)16-11-7-4-8-12-16/h3-14,17-18,20H,1-2H3/p+1/t13-,14-,17-,18+/m0/s1
InChIKeyKRIROHZWSALYAG-DFEHZGFQSA-O
XLogP2.89
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 3672350
(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-1-ium-4-one
CID 7064593
(2S,3R,5R,6S)-3,5-dinitro-2,6-diphenylpiperidin-1-ium-4-one
CID 7277297
(2R,3R)-3-methyl-2-phenylpiperidin-1-ium-4-one
CID 6942386
2-methyl-3,4-diphenylcyclobutan-1-one
CID 12734579
(2R,3S,5S)-2,3,5-triphenylpyrrolidin-1-ium
CID 7330151
N-[(2S,3S,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7124282
(NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 6981835
(2R,3S,5R,6R)-3,5-dimethyl-1,2,6-triphenyl-1-sulfanylidene-1λ5-phosphinan-4-one
CID 12671063
1-(2-chloroacetyl)-3,5-dimethyl-2,6-diphenylpiperidin-4-one
CID 16737018
2-ethyl-4-methyl-3-phenylcyclobutan-1-one
CID 81421315
(3R,4S)-3-methyl-4-phenylpyrrolidine-2,5-dione
CID 917022

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one?
The IUPAC name of (2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one (CID 7072936) is (2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one.
What is the SMILES notation for (2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one?
The canonical SMILES for (2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one is C[C@@H]1C(=O)[C@@H](C)[C@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one?
The InChIKey is KRIROHZWSALYAG-DFEHZGFQSA-O. The full InChI is InChI=1S/C19H21NO/c1-13-17(15-9-5-3-6-10-15)20-18(14(2)19(13)21)16-11-7-4-8-12-16/h3-14,17-18,20H,1-2H3/p+1/t13-,14-,17-,18+/m0/s1.
What are the key properties of (2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one?
(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one has a molecular weight of 280.39 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one is sourced from PubChem (CID 7072936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).