(4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide

C10H22BrNO2 — CID 86670060

IUPAC(4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide
SMILESCCOC(=O)CCC[N+](C)(C)CC.[Br-]
InChIInChI=1S/C10H22NO2.BrH/c1-5-11(3,4)9-7-8-10(12)13-6-2;/h5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyMGZVXKHMPJQTMB-UHFFFAOYSA-M
MW268.19 g/mol
LogP-1.57
Rot. Bonds6

About (4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide

(4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide (PubChem CID 86670060) has the molecular formula C10H22BrNO2 and a molecular weight of 268.19 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide
PubChem CID86670060
Molecular FormulaC10H22BrNO2
Molecular Weight268.19 g/mol
Exact Mass267.08
IUPAC Name(4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide
SMILESCCOC(=O)CCC[N+](C)(C)CC.[Br-]
InChIInChI=1S/C10H22NO2.BrH/c1-5-11(3,4)9-7-8-10(12)13-6-2;/h5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyMGZVXKHMPJQTMB-UHFFFAOYSA-M
XLogP-1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 5-1.57
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

diethyl hexanedioate
CID 160747628
ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632631
(6-ethoxy-6-oxohexyl)-trimethylazanium
CID 134828177
diethyl icosanedioate
CID 5058538
ethyl-dimethyl-(4-oxopentyl)azanium
CID 88869769
butanedioic acid;3-carboxypropyl-ethyl-dimethylazanium
CID 71466365
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide
CID 158853950
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;tungsten
CID 175314088
5-ethoxy-5-oxopentaneperoxoic acid
CID 15430781
ethyl hexanoate;rhodium
CID 87383837

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide?
The IUPAC name of (4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide (CID 86670060) is (4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide.
What is the SMILES notation for (4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide?
The canonical SMILES for (4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide is CCOC(=O)CCC[N+](C)(C)CC.[Br-].
What is the InChIKey of (4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide?
The InChIKey is MGZVXKHMPJQTMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NO2.BrH/c1-5-11(3,4)9-7-8-10(12)13-6-2;/h5-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide?
(4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide has a molecular weight of 268.19 g/mol, XLogP of -1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide is sourced from PubChem (CID 86670060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).