2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride

C13H27ClN2O3 — CID 91142692

IUPAC2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride
SMILESCCC(CC(C)C(=O)OCC[N+](C)(C)C)C(N)=O.[Cl-]
InChIInChI=1S/C13H26N2O3.ClH/c1-6-11(12(14)16)9-10(2)13(17)18-8-7-15(3,4)5;/h10-11H,6-9H2,1-5H3,(H-,14,16);1H
InChIKeyQGJMTYWFIYLDHC-UHFFFAOYSA-N
MW294.82 g/mol
LogP-2.22
Rot. Bonds8

About 2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride

2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride (PubChem CID 91142692) has the molecular formula C13H27ClN2O3 and a molecular weight of 294.82 g/mol. Its IUPAC name is 2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride
PubChem CID91142692
Molecular FormulaC13H27ClN2O3
Molecular Weight294.82 g/mol
Exact Mass294.17
IUPAC Name2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride
SMILESCCC(CC(C)C(=O)OCC[N+](C)(C)C)C(N)=O.[Cl-]
InChIInChI=1S/C13H26N2O3.ClH/c1-6-11(12(14)16)9-10(2)13(17)18-8-7-15(3,4)5;/h10-11H,6-9H2,1-5H3,(H-,14,16);1H
InChIKeyQGJMTYWFIYLDHC-UHFFFAOYSA-N
XLogP-2.22
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 5-2.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-2-ethyl-4-methyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methane;prop-2-enamide;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 159924907
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
1-methylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxamide
CID 89449425
4-carbamoyl-2-methylhexanoic acid
CID 20783257
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
(2-hydroxy-3-sulfanylpropyl) 4-carbamoyl-2-methylhexanoate
CID 88551575
4,6-dicarbamoyl-2-methyloctanoic acid
CID 89382059
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
CID 166057614
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
CID 59149018
2-(2-bromobutanoyloxy)ethyl-trimethylazanium bromide
CID 90374778
2-(2-carbamoyloxypropanoyloxy)ethyl-trimethylazanium iodide
CID 3056001

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride?
The IUPAC name of 2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride (CID 91142692) is 2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride.
What is the SMILES notation for 2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride?
The canonical SMILES for 2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride is CCC(CC(C)C(=O)OCC[N+](C)(C)C)C(N)=O.[Cl-].
What is the InChIKey of 2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride?
The InChIKey is QGJMTYWFIYLDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3.ClH/c1-6-11(12(14)16)9-10(2)13(17)18-8-7-15(3,4)5;/h10-11H,6-9H2,1-5H3,(H-,14,16);1H.
What are the key properties of 2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride?
2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride has a molecular weight of 294.82 g/mol, XLogP of -2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-2-methylhexanoyl)oxyethyl-trimethylazanium chloride is sourced from PubChem (CID 91142692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).