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

C22H26ClNO — CID 132899157

IUPAC4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
SMILESC[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C22H26NO.ClH/c1-23(17-9-4-10-18-23)19-11-16-22(24,20-12-5-2-6-13-20)21-14-7-3-8-15-21;/h2-3,5-8,12-15,24H,4,9-10,17-19H2,1H3;1H/q+1;/p-1
InChIKeyVUVHYIFBTRSQCP-UHFFFAOYSA-M
MW355.91 g/mol
LogP0.56
Rot. Bonds3

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

4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride (PubChem CID 132899157) has the molecular formula C22H26ClNO and a molecular weight of 355.91 g/mol. Its IUPAC name is 4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride.

Molecular Properties

Compound Name4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
PubChem CID132899157
Molecular FormulaC22H26ClNO
Molecular Weight355.91 g/mol
Exact Mass355.17
IUPAC Name4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
SMILESC[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C22H26NO.ClH/c1-23(17-9-4-10-18-23)19-11-16-22(24,20-12-5-2-6-13-20)21-14-7-3-8-15-21;/h2-3,5-8,12-15,24H,4,9-10,17-19H2,1H3;1H/q+1;/p-1
InChIKeyVUVHYIFBTRSQCP-UHFFFAOYSA-M
XLogP0.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1-diphenylpent-2-yn-1-ol
CID 155311786
1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol
CID 134117665
1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 22514
1,1-diphenylbut-2-yn-1-ol
CID 569279
4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
CID 44659605
4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol
CID 4034233
2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide
CID 21126788
[1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate
CID 7033971
1-methyl-1-(2-phenylprop-2-enyl)piperidin-1-ium bromide
CID 157213968
4-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-phenylpent-3-enenitrile
CID 134105313
4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide
CID 3088093
4-[benzyl(methyl)amino]-1,1-diphenylbut-2-yn-1-ol;hydrochloride
CID 52997639

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride?
The IUPAC name of 4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride (CID 132899157) is 4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride.
What is the SMILES notation for 4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride?
The canonical SMILES for 4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride is C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCCC1.[Cl-].
What is the InChIKey of 4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride?
The InChIKey is VUVHYIFBTRSQCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO.ClH/c1-23(17-9-4-10-18-23)19-11-16-22(24,20-12-5-2-6-13-20)21-14-7-3-8-15-21;/h2-3,5-8,12-15,24H,4,9-10,17-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride?
4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride has a molecular weight of 355.91 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride is sourced from PubChem (CID 132899157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).