1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol

C19H28NOS+ — CID 134117665

IUPAC1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol
SMILESC[N+]1(CC#CC(O)(c2cccs2)C2CCCCC2)CCCC1
InChIInChI=1S/C19H28NOS/c1-20(13-5-6-14-20)15-8-12-19(21,18-11-7-16-22-18)17-9-3-2-4-10-17/h7,11,16-17,21H,2-6,9-10,13-15H2,1H3/q+1
InChIKeySDZNOKNYCSGGIY-UHFFFAOYSA-N
MW318.51 g/mol
LogP3.76
Rot. Bonds3

About 1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol

1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol (PubChem CID 134117665) has the molecular formula C19H28NOS+ and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol.

Molecular Properties

Compound Name1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol
PubChem CID134117665
Molecular FormulaC19H28NOS+
Molecular Weight318.51 g/mol
Exact Mass318.19
IUPAC Name1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol
SMILESC[N+]1(CC#CC(O)(c2cccs2)C2CCCCC2)CCCC1
InChIInChI=1S/C19H28NOS/c1-20(13-5-6-14-20)15-8-12-19(21,18-11-7-16-22-18)17-9-3-2-4-10-17/h7,11,16-17,21H,2-6,9-10,13-15H2,1H3/q+1
InChIKeySDZNOKNYCSGGIY-UHFFFAOYSA-N
XLogP3.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1-methylpiperidin-1-ium-1-yl)-1,1-diphenylbut-2-yn-1-ol chloride
CID 132899157
1-cyclopentyl-1-phenylpent-2-yn-1-ol
CID 59644486
1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 22514
[1-[(4S)-4-cyclopentyl-4-hydroxy-4-phenylbut-2-ynyl]piperidin-1-ium-1-yl]methyl 2,2-dimethylpropanoate
CID 7033971
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;methane
CID 159400023
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 70004011
prop-2-ynyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 19817183
2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 15752897
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 14985794
1-cyclohexyl-5-(diethylamino)-1-phenylpent-2-yn-1-ol;iodomethane
CID 126477733
1-methyl-1-(thiophen-2-ylmethyl)piperidin-1-ium
CID 155612775
(3-benzyl-3-methyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 25031472

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol?
The IUPAC name of 1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol (CID 134117665) is 1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol.
What is the SMILES notation for 1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol?
The canonical SMILES for 1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol is C[N+]1(CC#CC(O)(c2cccs2)C2CCCCC2)CCCC1.
What is the InChIKey of 1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol?
The InChIKey is SDZNOKNYCSGGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NOS/c1-20(13-5-6-14-20)15-8-12-19(21,18-11-7-16-22-18)17-9-3-2-4-10-17/h7,11,16-17,21H,2-6,9-10,13-15H2,1H3/q+1.
What are the key properties of 1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol?
1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol has a molecular weight of 318.51 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(1-methylpyrrolidin-1-ium-1-yl)-1-thiophen-2-ylbut-2-yn-1-ol is sourced from PubChem (CID 134117665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).