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

C24H24NO+ — CID 7451823

IUPAC(2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one
SMILESO=C1C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C24H23NO/c26-23-17-22(19-12-6-2-7-13-19)25-24(20-14-8-3-9-15-20)21(23)16-18-10-4-1-5-11-18/h1-15,21-22,24-25H,16-17H2/p+1/t21-,22-,24-/m0/s1
InChIKeyZHMWAECVOGMYGO-FIXSFTCYSA-O
MW342.46 g/mol
LogP3.86
Rot. Bonds4

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

(2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one (PubChem CID 7451823) has the molecular formula C24H24NO+ and a molecular weight of 342.46 g/mol. Its IUPAC name is (2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one
PubChem CID7451823
Molecular FormulaC24H24NO+
Molecular Weight342.46 g/mol
Exact Mass342.19
IUPAC Name(2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one
SMILESO=C1C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C24H23NO/c26-23-17-22(19-12-6-2-7-13-19)25-24(20-14-8-3-9-15-20)21(23)16-18-10-4-1-5-11-18/h1-15,21-22,24-25H,16-17H2/p+1/t21-,22-,24-/m0/s1
InChIKeyZHMWAECVOGMYGO-FIXSFTCYSA-O
XLogP3.86
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one?
The IUPAC name of (2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one (CID 7451823) is (2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one.
What is the SMILES notation for (2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one?
The canonical SMILES for (2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one is O=C1C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H]1Cc1ccccc1.
What is the InChIKey of (2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one?
The InChIKey is ZHMWAECVOGMYGO-FIXSFTCYSA-O. The full InChI is InChI=1S/C24H23NO/c26-23-17-22(19-12-6-2-7-13-19)25-24(20-14-8-3-9-15-20)21(23)16-18-10-4-1-5-11-18/h1-15,21-22,24-25H,16-17H2/p+1/t21-,22-,24-/m0/s1.
What are the key properties of (2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one?
(2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one has a molecular weight of 342.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-3-benzyl-2,6-diphenylpiperidin-1-ium-4-one is sourced from PubChem (CID 7451823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).