2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride

C7H15Cl2NO3 — CID 175461531

IUPAC2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCOC(Cl)C(=O)O.[Cl-]
InChIInChI=1S/C7H14ClNO3.ClH/c1-9(2,3)4-5-12-6(8)7(10)11;/h6H,4-5H2,1-3H3;1H
InChIKeySIHRUNWYLCLOJI-UHFFFAOYSA-N
MW232.11 g/mol
LogP-2.64
Rot. Bonds5

About 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride

2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride (PubChem CID 175461531) has the molecular formula C7H15Cl2NO3 and a molecular weight of 232.11 g/mol. Its IUPAC name is 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride
PubChem CID175461531
Molecular FormulaC7H15Cl2NO3
Molecular Weight232.11 g/mol
Exact Mass231.04
IUPAC Name2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCOC(Cl)C(=O)O.[Cl-]
InChIInChI=1S/C7H14ClNO3.ClH/c1-9(2,3)4-5-12-6(8)7(10)11;/h6H,4-5H2,1-3H3;1H
InChIKeySIHRUNWYLCLOJI-UHFFFAOYSA-N
XLogP-2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 5-2.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxy(chloro)methoxy]ethyl-trimethylazanium
CID 175461532
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium
CID 175886232
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
2-(5-carboxypentan-2-yloxy)ethyl-trimethylazanium
CID 166880021
2-acetyloxyethyl(trimethyl)azanium;2-hydroxypropanoic acid
CID 158766752
bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate
CID 175565794
2-[dihydroxy(methoxy)phosphaniumyl]oxyethyl-trimethylazanium
CID 21028953
CID 158732412
CID 158732412
2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium
CID 90374847
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 175376086
azane;2-carbamoyloxyethyl(trimethyl)azanium;chloride;hydrochloride
CID 174427776
2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
CID 3028000

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride?
The IUPAC name of 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride (CID 175461531) is 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride?
The canonical SMILES for 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride is C[N+](C)(C)CCOC(Cl)C(=O)O.[Cl-].
What is the InChIKey of 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride?
The InChIKey is SIHRUNWYLCLOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClNO3.ClH/c1-9(2,3)4-5-12-6(8)7(10)11;/h6H,4-5H2,1-3H3;1H.
What are the key properties of 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride?
2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride has a molecular weight of 232.11 g/mol, XLogP of -2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride is sourced from PubChem (CID 175461531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).