1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride

C21H30ClNO — CID 44658814

IUPAC1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride
SMILESOC(CC#CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1.[Cl-]
InChIInChI=1S/C21H29NO.ClH/c23-21(19-11-3-1-4-12-19,20-13-5-2-6-14-20)15-7-8-16-22-17-9-10-18-22;/h1,3-4,11-12,20,23H,2,5-6,9-10,13-18H2;1H
InChIKeyXEYGKGSIALVKHK-UHFFFAOYSA-N
MW347.93 g/mol
LogP-0.47
Rot. Bonds4

About 1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride

1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride (PubChem CID 44658814) has the molecular formula C21H30ClNO and a molecular weight of 347.93 g/mol. Its IUPAC name is 1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride.

Molecular Properties

Compound Name1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride
PubChem CID44658814
Molecular FormulaC21H30ClNO
Molecular Weight347.93 g/mol
Exact Mass347.20
IUPAC Name1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride
SMILESOC(CC#CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1.[Cl-]
InChIInChI=1S/C21H29NO.ClH/c23-21(19-11-3-1-4-12-19,20-13-5-2-6-14-20)15-7-8-16-22-17-9-10-18-22;/h1,3-4,11-12,20,23H,2,5-6,9-10,13-18H2;1H
InChIKeyXEYGKGSIALVKHK-UHFFFAOYSA-N
XLogP-0.47
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.93
LogP ≤ 5-0.47
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

5-(azepan-1-ium-1-yl)-1,1-diphenylpent-3-yn-1-ol chloride
CID 44657108
4-(azepan-1-ium-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol
CID 3510563
(1S)-1-cyclohexyl-1-phenyl-3-piperidin-1-ium-1-ylpropan-1-ol chloride
CID 139079570
1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride
CID 53350693
1-cyclohexyl-1-phenyl-5-piperidin-1-ylpent-3-yn-1-ol
CID 2835415
2-methyl-3-phenyl-7-pyrrolidin-1-ium-1-ylhept-5-yn-3-ol chloride
CID 44657125
1-cyclopentyl-5-morpholin-4-yl-1-phenylpent-3-yn-1-ol
CID 3796182
(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol
CID 7332936
1,5-dicyclohexyl-1,5-diphenylpentane-1,5-diol
CID 10717043
(1R)-1-cyclopentyl-1-phenylethane-1,2-diol;ethane
CID 142373793
(5-cyclopentyl-5-hydroxy-5-phenylpent-2-ynyl)-ethyl-propan-2-ylazanium
CID 4223063
1-cyclopentyl-5-(4-methylpiperazin-1-yl)-1-phenylpent-3-yn-1-ol;hydrochloride
CID 5309456

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride?
The IUPAC name of 1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride (CID 44658814) is 1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride.
What is the SMILES notation for 1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride?
The canonical SMILES for 1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride is OC(CC#CC[NH+]1CCCC1)(c1ccccc1)C1CCCCC1.[Cl-].
What is the InChIKey of 1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride?
The InChIKey is XEYGKGSIALVKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO.ClH/c23-21(19-11-3-1-4-12-19,20-13-5-2-6-14-20)15-7-8-16-22-17-9-10-18-22;/h1,3-4,11-12,20,23H,2,5-6,9-10,13-18H2;1H.
What are the key properties of 1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride?
1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride has a molecular weight of 347.93 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-phenyl-5-pyrrolidin-1-ium-1-ylpent-3-yn-1-ol chloride is sourced from PubChem (CID 44658814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).