2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide

C22H25IN2O2 — CID 2865047

IUPAC2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide
SMILESNC(=O)C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1.[I-]
InChIInChI=1S/C22H24N2O2.HI/c23-21(25)18-24(15-7-8-16-24)17-9-14-22(26,19-10-3-1-4-11-19)20-12-5-2-6-13-20;/h1-6,10-13,26H,7-8,15-18H2,(H-,23,25);1H
InChIKeyXDPPLOGTSCZUQX-UHFFFAOYSA-N
MW476.36 g/mol
LogP-0.97
Rot. Bonds5

About 2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide

2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide (PubChem CID 2865047) has the molecular formula C22H25IN2O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide.

Molecular Properties

Compound Name2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide
PubChem CID2865047
Molecular FormulaC22H25IN2O2
Molecular Weight476.36 g/mol
Exact Mass476.10
IUPAC Name2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide
SMILESNC(=O)C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1.[I-]
InChIInChI=1S/C22H24N2O2.HI/c23-21(25)18-24(15-7-8-16-24)17-9-14-22(26,19-10-3-1-4-11-19)20-12-5-2-6-13-20;/h1-6,10-13,26H,7-8,15-18H2,(H-,23,25);1H
InChIKeyXDPPLOGTSCZUQX-UHFFFAOYSA-N
XLogP-0.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide?
The IUPAC name of 2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide (CID 2865047) is 2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide.
What is the SMILES notation for 2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide?
The canonical SMILES for 2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide is NC(=O)C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1.[I-].
What is the InChIKey of 2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide?
The InChIKey is XDPPLOGTSCZUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2.HI/c23-21(25)18-24(15-7-8-16-24)17-9-14-22(26,19-10-3-1-4-11-19)20-12-5-2-6-13-20;/h1-6,10-13,26H,7-8,15-18H2,(H-,23,25);1H.
What are the key properties of 2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide?
2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide has a molecular weight of 476.36 g/mol, XLogP of -0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxy-4,4-diphenylbut-2-ynyl)pyrrolidin-1-ium-1-yl]acetamide iodide is sourced from PubChem (CID 2865047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).