(2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium

C11H26NO2+ — CID 18678106

IUPAC(2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium
SMILESCCOC(CC)(CC)C(O)[N+](C)(C)C
InChIInChI=1S/C11H26NO2/c1-7-11(8-2,14-9-3)10(13)12(4,5)6/h10,13H,7-9H2,1-6H3/q+1
InChIKeyIYVCLVBCMLZWHE-UHFFFAOYSA-N
MW204.33 g/mol
LogP1.61
Rot. Bonds6

About (2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium

(2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium (PubChem CID 18678106) has the molecular formula C11H26NO2+ and a molecular weight of 204.33 g/mol. Its IUPAC name is (2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium.

Molecular Properties

Compound Name(2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium
PubChem CID18678106
Molecular FormulaC11H26NO2+
Molecular Weight204.33 g/mol
Exact Mass204.20
IUPAC Name(2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium
SMILESCCOC(CC)(CC)C(O)[N+](C)(C)C
InChIInChI=1S/C11H26NO2/c1-7-11(8-2,14-9-3)10(13)12(4,5)6/h10,13H,7-9H2,1-6H3/q+1
InChIKeyIYVCLVBCMLZWHE-UHFFFAOYSA-N
XLogP1.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium?
The IUPAC name of (2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium (CID 18678106) is (2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium.
What is the SMILES notation for (2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium?
The canonical SMILES for (2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium is CCOC(CC)(CC)C(O)[N+](C)(C)C.
What is the InChIKey of (2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium?
The InChIKey is IYVCLVBCMLZWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26NO2/c1-7-11(8-2,14-9-3)10(13)12(4,5)6/h10,13H,7-9H2,1-6H3/q+1.
What are the key properties of (2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium?
(2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium has a molecular weight of 204.33 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-ethyl-1-hydroxybutyl)-trimethylazanium is sourced from PubChem (CID 18678106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).