5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride

C23H28ClNO — CID 44657108

IUPAC5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride
SMILESOC(CC#CC[NH+]1CCCCCC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C23H27NO.ClH/c25-23(21-13-5-3-6-14-21,22-15-7-4-8-16-22)17-9-12-20-24-18-10-1-2-11-19-24;/h3-8,13-16,25H,1-2,10-11,17-20H2;1H
InChIKeyCQZJZOQIGZMHRQ-UHFFFAOYSA-N
MW369.94 g/mol
LogP-0.22
Rot. Bonds4

About 5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride

5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride (PubChem CID 44657108) has the molecular formula C23H28ClNO and a molecular weight of 369.94 g/mol. Its IUPAC name is 5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride.

Molecular Properties

Compound Name5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride
PubChem CID44657108
Molecular FormulaC23H28ClNO
Molecular Weight369.94 g/mol
Exact Mass369.19
IUPAC Name5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride
SMILESOC(CC#CC[NH+]1CCCCCC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C23H27NO.ClH/c25-23(21-13-5-3-6-14-21,22-15-7-4-8-16-22)17-9-12-20-24-18-10-1-2-11-19-24;/h3-8,13-16,25H,1-2,10-11,17-20H2;1H
InChIKeyCQZJZOQIGZMHRQ-UHFFFAOYSA-N
XLogP-0.22
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride
CID 44658814
2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride
CID 44657125
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
1-(3-phenylprop-2-ynyl)piperidin-1-ium
CID 1384823
(1S)-1-(3-fluorophenyl)-1-phenyl-4-pyrrolidin-1-ium-1-ylbut-2-yn-1-ol
CID 7371469
5-(azepan-1-yl)-1-phenyl-1-(4-phenylphenyl)pent-3-yn-1-ol;hydrochloride
CID 52997704
(5-hydroxy-5,5-diphenylpent-2-ynyl)-di(propan-2-yl)azanium chloride
CID 44658888
1,1-diphenyl-5-[(1R,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol
CID 50904244
(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol
CID 7332936
(1S)-1-cyclohexyl-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
CID 139079570
2-cyclohexyl-1,1-diphenylethanol
CID 177391647
[5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride
CID 44659482

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride?
The IUPAC name of 5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride (CID 44657108) is 5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride.
What is the SMILES notation for 5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride?
The canonical SMILES for 5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride is OC(CC#CC[NH+]1CCCCCC1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of 5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride?
The InChIKey is CQZJZOQIGZMHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO.ClH/c25-23(21-13-5-3-6-14-21,22-15-7-4-8-16-22)17-9-12-20-24-18-10-1-2-11-19-24;/h3-8,13-16,25H,1-2,10-11,17-20H2;1H.
What are the key properties of 5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride?
5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride has a molecular weight of 369.94 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride is sourced from PubChem (CID 44657108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).