(4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride

C8H19ClNO2+ — CID 18458327

IUPAC(4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride
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;
InChIKeyRZMKWKZIJJNSLQ-UHFFFAOYSA-N
MW196.70 g/mol
LogP1.07
Rot. Bonds4

About (4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride

(4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride (PubChem CID 18458327) has the molecular formula C8H19ClNO2+ and a molecular weight of 196.70 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride
PubChem CID18458327
Molecular FormulaC8H19ClNO2+
Molecular Weight196.70 g/mol
Exact Mass196.11
IUPAC Name(4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride
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;
InChIKeyRZMKWKZIJJNSLQ-UHFFFAOYSA-N
XLogP1.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.70
LogP ≤ 51.07
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 Chloride
CID 25804
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

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride?
The IUPAC name of (4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride (CID 18458327) is (4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride.
What is the SMILES notation for (4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride?
The canonical SMILES for (4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride is COC(=O)CCC[N+](C)(C)C.Cl.
What is the InChIKey of (4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride?
The InChIKey is RZMKWKZIJJNSLQ-UHFFFAOYSA-N. 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;.
What are the key properties of (4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride?
(4-methoxy-4-oxobutyl)-trimethylazanium;hydrochloride has a molecular weight of 196.70 g/mol, XLogP of 1.07, 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;hydrochloride is sourced from PubChem (CID 18458327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).