4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride

C22H26ClNO — CID 44659605

IUPAC4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
SMILESCC1CCCC[NH+]1CC#CC(O)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H25NO.ClH/c1-19-11-8-9-17-23(19)18-10-16-22(24,20-12-4-2-5-13-20)21-14-6-3-7-15-21;/h2-7,12-15,19,24H,8-9,11,17-18H2,1H3;1H
InChIKeyDGSKEWMSZJCWSX-UHFFFAOYSA-N
MW355.91 g/mol
LogP-0.61
Rot. Bonds3

About 4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride

4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride (PubChem CID 44659605) has the molecular formula C22H26ClNO and a molecular weight of 355.91 g/mol. Its IUPAC name is 4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride.

Molecular Properties

Compound Name4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
PubChem CID44659605
Molecular FormulaC22H26ClNO
Molecular Weight355.91 g/mol
Exact Mass355.17
IUPAC Name4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
SMILESCC1CCCC[NH+]1CC#CC(O)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H25NO.ClH/c1-19-11-8-9-17-23(19)18-10-16-22(24,20-12-4-2-5-13-20)21-14-6-3-7-15-21;/h2-7,12-15,19,24H,8-9,11,17-18H2,1H3;1H
InChIKeyDGSKEWMSZJCWSX-UHFFFAOYSA-N
XLogP-0.61
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol
CID 4034233
1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol
CID 7069901
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
(1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol
CID 7371469
1,1-diphenylpent-2-yn-1-ol
CID 155311786
4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
CID 132899157
(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol
CID 7332936
1-cyclopentyl-1-phenylpent-2-yn-1-ol
CID 59644486
1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride
CID 44658814
3-cyclopropyl-1,1-diphenylprop-2-yn-1-ol
CID 135071972
1,1-diphenyl-4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]but-2-yn-1-ol
CID 7069904
1,1-diphenyl-4-(2-pyridin-3-ylpiperidin-1-yl)but-2-yn-1-ol
CID 4837486

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride?
The IUPAC name of 4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride (CID 44659605) is 4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride.
What is the SMILES notation for 4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride?
The canonical SMILES for 4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride is CC1CCCC[NH+]1CC#CC(O)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride?
The InChIKey is DGSKEWMSZJCWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO.ClH/c1-19-11-8-9-17-23(19)18-10-16-22(24,20-12-4-2-5-13-20)21-14-6-3-7-15-21;/h2-7,12-15,19,24H,8-9,11,17-18H2,1H3;1H.
What are the key properties of 4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride?
4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride has a molecular weight of 355.91 g/mol, XLogP of -0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride is sourced from PubChem (CID 44659605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).