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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Related Compounds

2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide
CID 91448235
2-[2-[4-[(3,4-dihydroxyphenyl)methoxycarbonyl]-6-[2-(dimethylamino)ethoxycarbonyl]-9-ethoxy-2-ethyl-2,4,6,8,8-pentamethyl-9-oxononanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 123953643
tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 134463645
2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59002362
2-(dimethylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89069139
1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate
CID 131969809
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
2-(dimethylamino)ethyl 4,4-bis[2,2-bis(2,2-diethylbutyl)-4,4-diethylhexyl]-2,6,6-triethyl-2-methylundecanoate
CID 59456217
2-(3-butoxy-2,2-dimethyl-3-oxopropyl)-4-[2-(dimethylamino)ethoxycarbonyl]-6-(2-ethoxyethoxymethoxycarbonyl)-4,6-dimethyl-2-propyloctanoic acid
CID 58301351
3-O-[2-(dimethylamino)ethyl] 1-O-ethyl 5-O-(2-hydroxyethyl) 1,1,3-trimethylhexane-1,3,5-tricarboxylate;methane
CID 159216345

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).