4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium

C30H45N2O3+ — CID 129318350

IUPAC4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
SMILESCCN(CC)CC#CC[N+](CC)(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C30H45N2O3/c1-5-31(6-2)23-15-16-24-32(7-3,8-4)25-17-18-26-35-29(33)30(34,27-19-11-9-12-20-27)28-21-13-10-14-22-28/h9,11-12,19-20,28,34H,5-8,10,13-14,21-26H2,1-4H3/q+1
InChIKeyOWCUITJOHJWUQW-UHFFFAOYSA-N
MW481.70 g/mol
LogP4.20
Rot. Bonds11

About 4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium

4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium (PubChem CID 129318350) has the molecular formula C30H45N2O3+ and a molecular weight of 481.70 g/mol. Its IUPAC name is 4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium.

Molecular Properties

Compound Name4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
PubChem CID129318350
Molecular FormulaC30H45N2O3+
Molecular Weight481.70 g/mol
Exact Mass481.34
IUPAC Name4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
SMILESCCN(CC)CC#CC[N+](CC)(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C30H45N2O3/c1-5-31(6-2)23-15-16-24-32(7-3,8-4)25-17-18-26-35-29(33)30(34,27-19-11-9-12-20-27)28-21-13-10-14-22-28/h9,11-12,19-20,28,34H,5-8,10,13-14,21-26H2,1-4H3/q+1
InChIKeyOWCUITJOHJWUQW-UHFFFAOYSA-N
XLogP4.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.70
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium with MolForge

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Launch Full Analysis

Related Compounds

4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 4634
azane;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69112346
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;ethanol
CID 22348527
4-(dimethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 15516893
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;2-N,2-N,4-N,4-N-tetraethyl-6-hydrazinyl-1,3,5-triazine-2,4-diamine
CID 70976674
cyclohexane;4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenylpropanoate;ethane
CID 142945990
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride
CID 636417
4-methylsulfonyloxybut-2-ynyl (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 59397490
3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
CID 7377908
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69463007
[4,4-dideuterio-4-(1,1,2,2,2-pentadeuterioethylamino)but-2-ynyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 44547650

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium?
The IUPAC name of 4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium (CID 129318350) is 4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium.
What is the SMILES notation for 4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium?
The canonical SMILES for 4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium is CCN(CC)CC#CC[N+](CC)(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of 4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium?
The InChIKey is OWCUITJOHJWUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N2O3/c1-5-31(6-2)23-15-16-24-32(7-3,8-4)25-17-18-26-35-29(33)30(34,27-19-11-9-12-20-27)28-21-13-10-14-22-28/h9,11-12,19-20,28,34H,5-8,10,13-14,21-26H2,1-4H3/q+1.
What are the key properties of 4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium?
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium has a molecular weight of 481.70 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium is sourced from PubChem (CID 129318350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).