2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium

C19H39N2O4+ — CID 158569103

IUPAC2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
SMILESCCC(C)(CC(C)(C)C(=O)OCCN(C)C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C19H39N2O4/c1-10-19(4,17(23)25-14-12-21(7,8)9)15-18(2,3)16(22)24-13-11-20(5)6/h10-15H2,1-9H3/q+1
InChIKeyCUTNHTQSLAAFFJ-UHFFFAOYSA-N
MW359.53 g/mol
LogP2.17
Rot. Bonds11

About 2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium

2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium (PubChem CID 158569103) has the molecular formula C19H39N2O4+ and a molecular weight of 359.53 g/mol. Its IUPAC name is 2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
PubChem CID158569103
Molecular FormulaC19H39N2O4+
Molecular Weight359.53 g/mol
Exact Mass359.29
IUPAC Name2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
SMILESCCC(C)(CC(C)(C)C(=O)OCCN(C)C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C19H39N2O4/c1-10-19(4,17(23)25-14-12-21(7,8)9)15-18(2,3)16(22)24-13-11-20(5)6/h10-15H2,1-9H3/q+1
InChIKeyCUTNHTQSLAAFFJ-UHFFFAOYSA-N
XLogP2.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.53
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium (CID 158569103) is 2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium is CCC(C)(CC(C)(C)C(=O)OCCN(C)C)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium?
The InChIKey is CUTNHTQSLAAFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N2O4/c1-10-19(4,17(23)25-14-12-21(7,8)9)15-18(2,3)16(22)24-13-11-20(5)6/h10-15H2,1-9H3/q+1.
What are the key properties of 2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium?
2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium has a molecular weight of 359.53 g/mol, XLogP of 2.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 158569103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).