(4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium

C19H28NO3+ — CID 3305805

IUPAC(4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium
SMILESOCC[NH+](CC#CC(O)(c1ccccc1)C1CCCC1)CCO
InChIInChI=1S/C19H27NO3/c21-15-13-20(14-16-22)12-6-11-19(23,18-9-4-5-10-18)17-7-2-1-3-8-17/h1-3,7-8,18,21-23H,4-5,9-10,12-16H2/p+1
InChIKeyXAQXJZRVHJUEEH-UHFFFAOYSA-O
MW318.44 g/mol
LogP-0.06
Rot. Bonds7

About (4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium

(4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium (PubChem CID 3305805) has the molecular formula C19H28NO3+ and a molecular weight of 318.44 g/mol. Its IUPAC name is (4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name(4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium
PubChem CID3305805
Molecular FormulaC19H28NO3+
Molecular Weight318.44 g/mol
Exact Mass318.21
IUPAC Name(4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium
SMILESOCC[NH+](CC#CC(O)(c1ccccc1)C1CCCC1)CCO
InChIInChI=1S/C19H27NO3/c21-15-13-20(14-16-22)12-6-11-19(23,18-9-4-5-10-18)17-7-2-1-3-8-17/h1-3,7-8,18,21-23H,4-5,9-10,12-16H2/p+1
InChIKeyXAQXJZRVHJUEEH-UHFFFAOYSA-O
XLogP-0.06
TPSA65.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-1-phenylpent-2-yn-1-ol
CID 59644486
(1R)-1-cyclopentyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 750153
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 24837075
4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride
CID 2915878
1-cyclopentyl-4-(2-methylpropylamino)-1-phenylbut-2-yn-1-ol
CID 21148178
1-cyclohexyl-1-phenyl-5-piperidin-1-ylpent-2-yn-1-ol
CID 2835413
1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane
CID 126477733
(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol
CID 7332936
[(4R)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]-ethyl-methyl-propan-2-ylazanium
CID 6996794
2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 87077411
(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 134856178

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium?
The IUPAC name of (4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium (CID 3305805) is (4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for (4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium?
The canonical SMILES for (4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium is OCC[NH+](CC#CC(O)(c1ccccc1)C1CCCC1)CCO.
What is the InChIKey of (4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium?
The InChIKey is XAQXJZRVHJUEEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27NO3/c21-15-13-20(14-16-22)12-6-11-19(23,18-9-4-5-10-18)17-7-2-1-3-8-17/h1-3,7-8,18,21-23H,4-5,9-10,12-16H2/p+1.
What are the key properties of (4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium?
(4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium has a molecular weight of 318.44 g/mol, XLogP of -0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 3305805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).