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

C21H24NO+ — CID 4034233

IUPAC4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol
SMILESCC1CCC[NH+]1CC#CC(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO/c1-18-10-8-16-22(18)17-9-15-21(23,19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-7,11-14,18,23H,8,10,16-17H2,1H3/p+1
InChIKeyLMEKONRXAOSIGP-UHFFFAOYSA-O
MW306.43 g/mol
LogP1.99
Rot. Bonds3

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

4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol (PubChem CID 4034233) has the molecular formula C21H24NO+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol.

Molecular Properties

Compound Name4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol
PubChem CID4034233
Molecular FormulaC21H24NO+
Molecular Weight306.43 g/mol
Exact Mass306.19
IUPAC Name4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol
SMILESCC1CCC[NH+]1CC#CC(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO/c1-18-10-8-16-22(18)17-9-15-21(23,19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-7,11-14,18,23H,8,10,16-17H2,1H3/p+1
InChIKeyLMEKONRXAOSIGP-UHFFFAOYSA-O
XLogP1.99
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
CID 44659605
1,1-diphenyl-4-[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]but-2-yn-1-ol
CID 7069901
1,1-diphenylpent-2-yn-1-ol
CID 155311786
(1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol
CID 7371469
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
3-cyclopropyl-1,1-diphenylprop-2-yn-1-ol
CID 135071972
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
1,1-diphenylbut-2-yn-1-ol
CID 569279
[(2S)-1-butylpyrrolidin-1-ium-2-yl]-diphenylmethanol
CID 7013704
3-(1-methylpiperidin-4-yl)-1,1-diphenylprop-2-yn-1-ol
CID 13266406

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol?
The IUPAC name of 4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol (CID 4034233) is 4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol.
What is the SMILES notation for 4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol?
The canonical SMILES for 4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol is CC1CCC[NH+]1CC#CC(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol?
The InChIKey is LMEKONRXAOSIGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23NO/c1-18-10-8-16-22(18)17-9-15-21(23,19-11-4-2-5-12-19)20-13-6-3-7-14-20/h2-7,11-14,18,23H,8,10,16-17H2,1H3/p+1.
What are the key properties of 4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol?
4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol has a molecular weight of 306.43 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrrolidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol is sourced from PubChem (CID 4034233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).