(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol

C20H28NO2+ — CID 7332936

IUPAC(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol
SMILESO[C@](C#CC[NH+]1CCOCC1)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H27NO2/c22-20(18-8-3-1-4-9-18,19-10-5-2-6-11-19)12-7-13-21-14-16-23-17-15-21/h1,3-4,8-9,19,22H,2,5-6,10-11,13-17H2/p+1/t20-/m1/s1
InChIKeyNMUFNYZXCOYLJS-HXUWFJFHSA-O
MW314.45 g/mol
LogP1.37
Rot. Bonds3

About (1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol

(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol (PubChem CID 7332936) has the molecular formula C20H28NO2+ and a molecular weight of 314.45 g/mol. Its IUPAC name is (1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol
PubChem CID7332936
Molecular FormulaC20H28NO2+
Molecular Weight314.45 g/mol
Exact Mass314.21
IUPAC Name(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol
SMILESO[C@](C#CC[NH+]1CCOCC1)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C20H27NO2/c22-20(18-8-3-1-4-9-18,19-10-5-2-6-11-19)12-7-13-21-14-16-23-17-15-21/h1,3-4,8-9,19,22H,2,5-6,10-11,13-17H2/p+1/t20-/m1/s1
InChIKeyNMUFNYZXCOYLJS-HXUWFJFHSA-O
XLogP1.37
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol?
The IUPAC name of (1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol (CID 7332936) is (1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol.
What is the SMILES notation for (1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol?
The canonical SMILES for (1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol is O[C@](C#CC[NH+]1CCOCC1)(c1ccccc1)C1CCCCC1.
What is the InChIKey of (1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol?
The InChIKey is NMUFNYZXCOYLJS-HXUWFJFHSA-O. The full InChI is InChI=1S/C20H27NO2/c22-20(18-8-3-1-4-9-18,19-10-5-2-6-11-19)12-7-13-21-14-16-23-17-15-21/h1,3-4,8-9,19,22H,2,5-6,10-11,13-17H2/p+1/t20-/m1/s1.
What are the key properties of (1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol?
(1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol has a molecular weight of 314.45 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclohexyl-4-morpholin-4-ium-4-yl-1-phenylbut-2-yn-1-ol is sourced from PubChem (CID 7332936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).