(2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol

C27H32NO+ — CID 7281613

IUPAC(2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol
SMILESCCC[C@@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)Cc1ccccc1
InChIInChI=1S/C27H31NO/c1-2-12-24-26(23-17-10-5-11-18-23)28-25(22-15-8-4-9-16-22)20-27(24,29)19-21-13-6-3-7-14-21/h3-11,13-18,24-26,28-29H,2,12,19-20H2,1H3/p+1/t24-,25+,26+,27-/m1/s1
InChIKeyDWMBLMXBAOMOLC-LGTXBLIGSA-O
MW386.56 g/mol
LogP4.83
Rot. Bonds6

About (2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol

(2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol (PubChem CID 7281613) has the molecular formula C27H32NO+ and a molecular weight of 386.56 g/mol. Its IUPAC name is (2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol
PubChem CID7281613
Molecular FormulaC27H32NO+
Molecular Weight386.56 g/mol
Exact Mass386.25
IUPAC Name(2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol
SMILESCCC[C@@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)Cc1ccccc1
InChIInChI=1S/C27H31NO/c1-2-12-24-26(23-17-10-5-11-18-23)28-25(22-15-8-4-9-16-22)20-27(24,29)19-21-13-6-3-7-14-21/h3-11,13-18,24-26,28-29H,2,12,19-20H2,1H3/p+1/t24-,25+,26+,27-/m1/s1
InChIKeyDWMBLMXBAOMOLC-LGTXBLIGSA-O
XLogP4.83
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol?
The IUPAC name of (2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol (CID 7281613) is (2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol?
The canonical SMILES for (2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol is CCC[C@@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)Cc1ccccc1.
What is the InChIKey of (2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol?
The InChIKey is DWMBLMXBAOMOLC-LGTXBLIGSA-O. The full InChI is InChI=1S/C27H31NO/c1-2-12-24-26(23-17-10-5-11-18-23)28-25(22-15-8-4-9-16-22)20-27(24,29)19-21-13-6-3-7-14-21/h3-11,13-18,24-26,28-29H,2,12,19-20H2,1H3/p+1/t24-,25+,26+,27-/m1/s1.
What are the key properties of (2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol?
(2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol has a molecular weight of 386.56 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7281613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).