2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium

C18H30NO3S+ — CID 6067

💊View drug profile → penthienate
IUPAC2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCOC(=O)C(O)(c1cccs1)C1CCCC1
InChIInChI=1S/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1
InChIKeyNEMLPWNINZELKP-UHFFFAOYSA-N
MW340.51 g/mol
LogP3.16
Rot. Bonds8

About 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium

2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium (PubChem CID 6067) has the molecular formula C18H30NO3S+ and a molecular weight of 340.51 g/mol. Its IUPAC name is 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium.

Molecular Properties

Compound Name2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium
PubChem CID6067
Molecular FormulaC18H30NO3S+
Molecular Weight340.51 g/mol
Exact Mass340.19
IUPAC Name2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCOC(=O)C(O)(c1cccs1)C1CCCC1
InChIInChI=1S/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1
InChIKeyNEMLPWNINZELKP-UHFFFAOYSA-N
XLogP3.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2S)-cyclopentyl(hydroxy)2-thienylacetate
CID 44232931
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2R)-cyclopentyl(hydroxy)2-thienylacetate
CID 44236099
Penthienate Bromide
CID 6066
Heteronium Bromide
CID 13964
Ethanaminium, N,N-diethyl-2-((2-hydroxy-2-phenyl-2-(2-thienyl)acetyl)oxy)-N-methyl-, bromide (1:1)
CID 71891
2-(Diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 24846938
2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride
CID 198920
2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate
CID 27275
1-Methylpiperidin-3-yl hydroxy(phenyl)(thiophen-2-yl)acetate
CID 37493
2-Thiopheneacetic acid, alpha-cyclopentyl-alpha-hydroxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 160713
(+)-2-alpha-Tropan-2-ol, (-)-2-cyclohexyl-2-(2-thienyl)glycolate
CID 3049096
(+)-2-alpha-Tropan-2-ol, (+)-2-cyclohexyl-2-(2-thienyl)glycolate
CID 3049097

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium?
The IUPAC name of 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium (CID 6067) is 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium.
What is the SMILES notation for 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium?
The canonical SMILES for 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium is CC[N+](C)(CC)CCOC(=O)C(O)(c1cccs1)C1CCCC1.
What is the InChIKey of 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium?
The InChIKey is NEMLPWNINZELKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1.
What are the key properties of 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium?
2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium has a molecular weight of 340.51 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium is sourced from PubChem (CID 6067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).