(4-methoxy-4-oxobutyl)-trimethylazanium chloride

C8H18ClNO2 — CID 25804

IUPAC(4-methoxy-4-oxobutyl)-trimethylazanium chloride
SMILESCOC(=O)CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C8H18NO2.ClH/c1-9(2,3)7-5-6-8(10)11-4;/h5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyRZMKWKZIJJNSLQ-UHFFFAOYSA-M
MW195.69 g/mol
LogP-2.35
Rot. Bonds4

About (4-methoxy-4-oxobutyl)-trimethylazanium chloride

(4-methoxy-4-oxobutyl)-trimethylazanium chloride (PubChem CID 25804) has the molecular formula C8H18ClNO2 and a molecular weight of 195.69 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl)-trimethylazanium chloride
PubChem CID25804
Molecular FormulaC8H18ClNO2
Molecular Weight195.69 g/mol
Exact Mass195.10
IUPAC Name(4-methoxy-4-oxobutyl)-trimethylazanium chloride
SMILESCOC(=O)CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C8H18NO2.ClH/c1-9(2,3)7-5-6-8(10)11-4;/h5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyRZMKWKZIJJNSLQ-UHFFFAOYSA-M
XLogP-2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 5-2.35
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
Carpronium
CID 2582
Ethyl 4-(dimethylamino)butyrate
CID 30904
Butanoic acid, 4-(dimethylamino)-, methyl ester
CID 210997
Ethyl N-trimethyl-gamma-aminobutyrate chloride
CID 85826854
4-(Dipropylamino)butanoic acid hydrochloride
CID 49860448
4-(Diethylamino)butanoic acid hydrochloride
CID 13795539
4-[Ethyl(dimethyl)ammonio]butanoate
CID 51347808
Butane, 1-acetoxy-4-dimethylamino-
CID 18334969
Methyl 1-pyrrolidinebutanoate
CID 30905
Butyric acid, 4-diethylamino-, ethyl ester
CID 45407

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobutyl)-trimethylazanium chloride?
The IUPAC name of (4-methoxy-4-oxobutyl)-trimethylazanium chloride (CID 25804) is (4-methoxy-4-oxobutyl)-trimethylazanium chloride.
What is the SMILES notation for (4-methoxy-4-oxobutyl)-trimethylazanium chloride?
The canonical SMILES for (4-methoxy-4-oxobutyl)-trimethylazanium chloride is COC(=O)CCC[N+](C)(C)C.[Cl-].
What is the InChIKey of (4-methoxy-4-oxobutyl)-trimethylazanium chloride?
The InChIKey is RZMKWKZIJJNSLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO2.ClH/c1-9(2,3)7-5-6-8(10)11-4;/h5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (4-methoxy-4-oxobutyl)-trimethylazanium chloride?
(4-methoxy-4-oxobutyl)-trimethylazanium chloride has a molecular weight of 195.69 g/mol, XLogP of -2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl)-trimethylazanium chloride is sourced from PubChem (CID 25804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).