(2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol

C28H30NO+ — CID 7392919

IUPAC(2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol
SMILESCC(C)[C@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1
InChIInChI=1S/C28H29NO/c1-21(2)26-27(24-16-10-5-11-17-24)29-25(23-14-8-4-9-15-23)20-28(26,30)19-18-22-12-6-3-7-13-22/h3-17,21,25-27,29-30H,20H2,1-2H3/p+1/t25-,26-,27-,28+/m0/s1
InChIKeyYXGCKQSCISYXIL-LAJGZZDBSA-O
MW396.55 g/mol
LogP4.49
Rot. Bonds3

About (2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol

(2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol (PubChem CID 7392919) has the molecular formula C28H30NO+ and a molecular weight of 396.55 g/mol. Its IUPAC name is (2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol
PubChem CID7392919
Molecular FormulaC28H30NO+
Molecular Weight396.55 g/mol
Exact Mass396.23
IUPAC Name(2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol
SMILESCC(C)[C@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1
InChIInChI=1S/C28H29NO/c1-21(2)26-27(24-16-10-5-11-17-24)29-25(23-14-8-4-9-15-23)20-28(26,30)19-18-22-12-6-3-7-13-22/h3-17,21,25-27,29-30H,20H2,1-2H3/p+1/t25-,26-,27-,28+/m0/s1
InChIKeyYXGCKQSCISYXIL-LAJGZZDBSA-O
XLogP4.49
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol with MolForge

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Launch Full Analysis

Related Compounds

2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride
CID 44658150
(2S,3S,4R,6S)-2,6-diphenyl-3-propan-2-yl-4-propylpiperidin-1-ium-4-ol
CID 11876586
4-benzyl-3-ethyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 3897493
(2R,3S,4R,6S)-4-benzyl-3-ethyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 7302678
(2S,3R,4R,6S)-4-benzyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 7281626
(2S,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol
CID 7281617
(2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol
CID 7281613
(2S,3S,4S,6S)-3-methyl-2,6-diphenyl-4-propylpiperidin-1-ium-4-ol
CID 11870588
(2R,3R,4R,6S)-3-ethyl-2,6-diphenyl-4-prop-2-enylpiperidin-1-ium-4-ol
CID 7112219
(2R,3S,4R,6S)-3-ethyl-4-(2-methylprop-2-enyl)-2,6-diphenylpiperidin-1-ium-4-ol
CID 7232625
trans-(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentan-1-ol
CID 101375058
(1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 102212474

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol?
The IUPAC name of (2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol (CID 7392919) is (2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol?
The canonical SMILES for (2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol is CC(C)[C@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1.
What is the InChIKey of (2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol?
The InChIKey is YXGCKQSCISYXIL-LAJGZZDBSA-O. The full InChI is InChI=1S/C28H29NO/c1-21(2)26-27(24-16-10-5-11-17-24)29-25(23-14-8-4-9-15-23)20-28(26,30)19-18-22-12-6-3-7-13-22/h3-17,21,25-27,29-30H,20H2,1-2H3/p+1/t25-,26-,27-,28+/m0/s1.
What are the key properties of (2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol?
(2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol has a molecular weight of 396.55 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7392919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).