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

C18H30BrNO3S — CID 6066

IUPAC2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide
SMILESCC[N+](C)(CC)CCOC(=O)C(O)(c1cccs1)C1CCCC1.[Br-]
InChIInChI=1S/C18H30NO3S.BrH/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;1H/q+1;/p-1
InChIKeyVWGJUXTWIWCQGL-UHFFFAOYSA-M
MW420.41 g/mol
LogP0.16
Rot. Bonds8

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

2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide (PubChem CID 6066) has the molecular formula C18H30BrNO3S and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide.

Molecular Properties

Compound Name2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide
PubChem CID6066
Molecular FormulaC18H30BrNO3S
Molecular Weight420.41 g/mol
Exact Mass419.11
IUPAC Name2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide
SMILESCC[N+](C)(CC)CCOC(=O)C(O)(c1cccs1)C1CCCC1.[Br-]
InChIInChI=1S/C18H30NO3S.BrH/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;1H/q+1;/p-1
InChIKeyVWGJUXTWIWCQGL-UHFFFAOYSA-M
XLogP0.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 50.16
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide?
The IUPAC name of 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide (CID 6066) is 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide.
What is the SMILES notation for 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide?
The canonical SMILES for 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide is CC[N+](C)(CC)CCOC(=O)C(O)(c1cccs1)C1CCCC1.[Br-].
What is the InChIKey of 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide?
The InChIKey is VWGJUXTWIWCQGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30NO3S.BrH/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;1H/q+1;/p-1.
What are the key properties of 2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide?
2-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)oxyethyl-diethyl-methylazanium bromide has a molecular weight of 420.41 g/mol, XLogP of 0.16, 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 bromide is sourced from PubChem (CID 6066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).