4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol

C21H30NO+ — CID 3510563

IUPAC4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
SMILESOC(C#CC[NH+]1CCCCCC1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C21H29NO/c23-21(20-13-6-7-14-20,19-11-4-3-5-12-19)15-10-18-22-16-8-1-2-9-17-22/h3-5,11-12,20,23H,1-2,6-9,13-14,16-18H2/p+1
InChIKeyUGXGHBWOZDIBTC-UHFFFAOYSA-O
MW312.48 g/mol
LogP2.53
Rot. Bonds3

About 4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol

4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol (PubChem CID 3510563) has the molecular formula C21H30NO+ and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol.

Molecular Properties

Compound Name4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
PubChem CID3510563
Molecular FormulaC21H30NO+
Molecular Weight312.48 g/mol
Exact Mass312.23
IUPAC Name4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
SMILESOC(C#CC[NH+]1CCCCCC1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C21H29NO/c23-21(20-13-6-7-14-20,19-11-4-3-5-12-19)15-10-18-22-16-8-1-2-9-17-22/h3-5,11-12,20,23H,1-2,6-9,13-14,16-18H2/p+1
InChIKeyUGXGHBWOZDIBTC-UHFFFAOYSA-O
XLogP2.53
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol with MolForge

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Related Compounds

(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol
CID 7332936
1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride
CID 44658814
1-cyclopentyl-1-phenylpent-2-yn-1-ol
CID 59644486
(1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol
CID 7371469
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
(1R)-1-cyclopentyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 750153
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
(4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl)-bis(2-hydroxyethyl)azanium
CID 3305805
5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride
CID 44657108
2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 87077411

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol?
The IUPAC name of 4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol (CID 3510563) is 4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol.
What is the SMILES notation for 4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol?
The canonical SMILES for 4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol is OC(C#CC[NH+]1CCCCCC1)(c1ccccc1)C1CCCC1.
What is the InChIKey of 4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol?
The InChIKey is UGXGHBWOZDIBTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29NO/c23-21(20-13-6-7-14-20,19-11-4-3-5-12-19)15-10-18-22-16-8-1-2-9-17-22/h3-5,11-12,20,23H,1-2,6-9,13-14,16-18H2/p+1.
What are the key properties of 4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol?
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol has a molecular weight of 312.48 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol is sourced from PubChem (CID 3510563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).