(2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol

C28H30NO+ — CID 6602043

IUPAC(2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol
SMILESC[C@H]1[C@@H](c2ccccc2)[NH+](C)[C@@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1
InChIInChI=1S/C28H29NO/c1-21-26(24-15-9-5-10-16-24)29(3)27(25-17-11-6-12-18-25)22(2)28(21,30)20-19-23-13-7-4-8-14-23/h4-18,21-22,26-27,30H,1-3H3/p+1/t21-,22-,26-,27+,28?/m0/s1
InChIKeyHMVLFUWQWMPWKQ-PMCZPQNESA-O
MW396.55 g/mol
LogP4.05
Rot. Bonds2

About (2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol

(2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol (PubChem CID 6602043) has the molecular formula C28H30NO+ and a molecular weight of 396.55 g/mol. Its IUPAC name is (2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol
PubChem CID6602043
Molecular FormulaC28H30NO+
Molecular Weight396.55 g/mol
Exact Mass396.23
IUPAC Name(2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol
SMILESC[C@H]1[C@@H](c2ccccc2)[NH+](C)[C@@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1
InChIInChI=1S/C28H29NO/c1-21-26(24-15-9-5-10-16-24)29(3)27(25-17-11-6-12-18-25)22(2)28(21,30)20-19-23-13-7-4-8-14-23/h4-18,21-22,26-27,30H,1-3H3/p+1/t21-,22-,26-,27+,28?/m0/s1
InChIKeyHMVLFUWQWMPWKQ-PMCZPQNESA-O
XLogP4.05
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol with MolForge

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Related Compounds

(2S,3R,5S,6S)-3,5-dimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol
CID 7108613
(2R,3R,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-4-ol
CID 7243028
(2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol
CID 7243099
trans-(1R,2R)-2-methyl-1-(2-phenylethynyl)cyclopentan-1-ol
CID 101375058
(2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 6967268
(1S,2S,4S,6R)-5,5,6-trimethyl-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 6552056
(2R,3R,4R)-1,3-dimethyl-2,4-diphenylpiperidin-1-ium-4-ol
CID 7071803
(2R,3S,4R,6S)-2,6-diphenyl-4-(2-phenylethynyl)-3-propan-2-ylpiperidin-1-ium-4-ol
CID 7392919
2,6-bis(4-methoxyphenyl)-3-methyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol chloride
CID 44658150
1-ethyl-4-(2-phenylethynyl)piperidin-4-ol
CID 2729868
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
(2S,3S,5S,6S)-4-benzyl-3,5-dimethyl-2,6-diphenylpiperidin-4-ol
CID 7243060

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol?
The IUPAC name of (2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol (CID 6602043) is (2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol.
What is the SMILES notation for (2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol?
The canonical SMILES for (2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol is C[C@H]1[C@@H](c2ccccc2)[NH+](C)[C@@H](c2ccccc2)[C@H](C)C1(O)C#Cc1ccccc1.
What is the InChIKey of (2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol?
The InChIKey is HMVLFUWQWMPWKQ-PMCZPQNESA-O. The full InChI is InChI=1S/C28H29NO/c1-21-26(24-15-9-5-10-16-24)29(3)27(25-17-11-6-12-18-25)22(2)28(21,30)20-19-23-13-7-4-8-14-23/h4-18,21-22,26-27,30H,1-3H3/p+1/t21-,22-,26-,27+,28?/m0/s1.
What are the key properties of (2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol?
(2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol has a molecular weight of 396.55 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,6S)-1,3,5-trimethyl-2,6-diphenyl-4-(2-phenylethynyl)piperidin-1-ium-4-ol is sourced from PubChem (CID 6602043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).