(4-methoxy-4-oxobutyl)-trimethylazanium

C8H18NO2+ — CID 2582

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IUPAC(4-methoxy-4-oxobutyl)-trimethylazanium
SMILESCOC(=O)CCC[N+](C)(C)C
InChIInChI=1S/C8H18NO2/c1-9(2,3)7-5-6-8(10)11-4/h5-7H2,1-4H3/q+1
InChIKeyXQSLKIBWQSTAGK-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.65
Rot. Bonds4

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

(4-methoxy-4-oxobutyl)-trimethylazanium (PubChem CID 2582) has the molecular formula C8H18NO2+ and a molecular weight of 160.24 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl)-trimethylazanium.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl)-trimethylazanium
PubChem CID2582
Molecular FormulaC8H18NO2+
Molecular Weight160.24 g/mol
Exact Mass160.13
IUPAC Name(4-methoxy-4-oxobutyl)-trimethylazanium
SMILESCOC(=O)CCC[N+](C)(C)C
InChIInChI=1S/C8H18NO2/c1-9(2,3)7-5-6-8(10)11-4/h5-7H2,1-4H3/q+1
InChIKeyXQSLKIBWQSTAGK-UHFFFAOYSA-N
XLogP0.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.65
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
4-Trimethylammoniobutanoate
CID 134
Carpronium Chloride
CID 25804
Butyric acid, 4-(diethylamino)-
CID 44844
Ethyl 4-(dimethylamino)butyrate
CID 30904
Butanoic acid, 4-(dimethylamino)-, methyl ester
CID 210997
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
1-Pyrrolidine butyric acid, ethyl ester
CID 210998
4-Piperidinebutyric acid, methyl ester
CID 3047641

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobutyl)-trimethylazanium?
The IUPAC name of (4-methoxy-4-oxobutyl)-trimethylazanium (CID 2582) is (4-methoxy-4-oxobutyl)-trimethylazanium.
What is the SMILES notation for (4-methoxy-4-oxobutyl)-trimethylazanium?
The canonical SMILES for (4-methoxy-4-oxobutyl)-trimethylazanium is COC(=O)CCC[N+](C)(C)C.
What is the InChIKey of (4-methoxy-4-oxobutyl)-trimethylazanium?
The InChIKey is XQSLKIBWQSTAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO2/c1-9(2,3)7-5-6-8(10)11-4/h5-7H2,1-4H3/q+1.
What are the key properties of (4-methoxy-4-oxobutyl)-trimethylazanium?
(4-methoxy-4-oxobutyl)-trimethylazanium has a molecular weight of 160.24 g/mol, XLogP of 0.65, 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 is sourced from PubChem (CID 2582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).