(4-chlorooxy-4-oxobutyl)-trimethylazanium

C7H15ClNO2+ — CID 19992455

IUPAC(4-chlorooxy-4-oxobutyl)-trimethylazanium
SMILESC[N+](C)(C)CCCC(=O)OCl
InChIInChI=1S/C7H15ClNO2/c1-9(2,3)6-4-5-7(10)11-8/h4-6H2,1-3H3/q+1
InChIKeyYAZDAIQLNDEBNU-UHFFFAOYSA-N
MW180.66 g/mol
LogP1.17
Rot. Bonds4

About (4-chlorooxy-4-oxobutyl)-trimethylazanium

(4-chlorooxy-4-oxobutyl)-trimethylazanium (PubChem CID 19992455) has the molecular formula C7H15ClNO2+ and a molecular weight of 180.66 g/mol. Its IUPAC name is (4-chlorooxy-4-oxobutyl)-trimethylazanium.

Molecular Properties

Compound Name(4-chlorooxy-4-oxobutyl)-trimethylazanium
PubChem CID19992455
Molecular FormulaC7H15ClNO2+
Molecular Weight180.66 g/mol
Exact Mass180.08
IUPAC Name(4-chlorooxy-4-oxobutyl)-trimethylazanium
SMILESC[N+](C)(C)CCCC(=O)OCl
InChIInChI=1S/C7H15ClNO2/c1-9(2,3)6-4-5-7(10)11-8/h4-6H2,1-3H3/q+1
InChIKeyYAZDAIQLNDEBNU-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.66
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Gamma-Butyrobetaine
CID 725
(3-Carboxypropyl)trimethylammonium chloride
CID 22620
4-Trimethylammoniobutanoate
CID 134
Carpronium Chloride
CID 25804
4-(Dimethylamino)butyric acid hydrochloride
CID 12691640
Carpronium
CID 2582
Butanoic acid, 4-(dimethylamino)-, methyl ester
CID 210997
Ethyl N-trimethyl-gamma-aminobutyrate chloride
CID 85826854
4-(Dimethylamino)butyric acid
CID 239820
4-(Dipropylamino)butanoic acid hydrochloride
CID 49860448
4-(Diethylamino)butanoic acid hydrochloride
CID 13795539
4-[Ethyl(dimethyl)ammonio]butanoate
CID 51347808

Frequently Asked Questions

What is the IUPAC name of (4-chlorooxy-4-oxobutyl)-trimethylazanium?
The IUPAC name of (4-chlorooxy-4-oxobutyl)-trimethylazanium (CID 19992455) is (4-chlorooxy-4-oxobutyl)-trimethylazanium.
What is the SMILES notation for (4-chlorooxy-4-oxobutyl)-trimethylazanium?
The canonical SMILES for (4-chlorooxy-4-oxobutyl)-trimethylazanium is C[N+](C)(C)CCCC(=O)OCl.
What is the InChIKey of (4-chlorooxy-4-oxobutyl)-trimethylazanium?
The InChIKey is YAZDAIQLNDEBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClNO2/c1-9(2,3)6-4-5-7(10)11-8/h4-6H2,1-3H3/q+1.
What are the key properties of (4-chlorooxy-4-oxobutyl)-trimethylazanium?
(4-chlorooxy-4-oxobutyl)-trimethylazanium has a molecular weight of 180.66 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorooxy-4-oxobutyl)-trimethylazanium is sourced from PubChem (CID 19992455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).