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

C7H15ClNO3+ — CID 175461532

IUPAC2-[carboxy(chloro)methoxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(Cl)C(=O)O
InChIInChI=1S/C7H14ClNO3/c1-9(2,3)4-5-12-6(8)7(10)11/h6H,4-5H2,1-3H3/p+1
InChIKeyCDZGXLQTCYEKEC-UHFFFAOYSA-O
MW196.65 g/mol
LogP0.36
Rot. Bonds5

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

2-[carboxy(chloro)methoxy]ethyl-trimethylazanium (PubChem CID 175461532) has the molecular formula C7H15ClNO3+ and a molecular weight of 196.65 g/mol. Its IUPAC name is 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[carboxy(chloro)methoxy]ethyl-trimethylazanium
PubChem CID175461532
Molecular FormulaC7H15ClNO3+
Molecular Weight196.65 g/mol
Exact Mass196.07
IUPAC Name2-[carboxy(chloro)methoxy]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(Cl)C(=O)O
InChIInChI=1S/C7H14ClNO3/c1-9(2,3)4-5-12-6(8)7(10)11/h6H,4-5H2,1-3H3/p+1
InChIKeyCDZGXLQTCYEKEC-UHFFFAOYSA-O
XLogP0.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.65
LogP ≤ 50.36
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 chloride
CID 175461531
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium
CID 175886232
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
2-(3-amino-1,1,1-trifluoro-3-oxopropan-2-yl)oxyethyl-trimethylazanium
CID 90374847
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium
CID 118341268
2-(2-tert-butyl-1-hydroxy-2,3,3-trimethylbutoxy)ethyl-trimethylazanium
CID 123439848
2-(2-carboxyethoxy)ethyl-trimethylazanium;hydrochloride
CID 157230950
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium (CID 175461532) is 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium is C[N+](C)(C)CCOC(Cl)C(=O)O.
What is the InChIKey of 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium?
The InChIKey is CDZGXLQTCYEKEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14ClNO3/c1-9(2,3)4-5-12-6(8)7(10)11/h6H,4-5H2,1-3H3/p+1.
What are the key properties of 2-[carboxy(chloro)methoxy]ethyl-trimethylazanium?
2-[carboxy(chloro)methoxy]ethyl-trimethylazanium has a molecular weight of 196.65 g/mol, XLogP of 0.36, 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 is sourced from PubChem (CID 175461532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).