(2-methoxy-2-oxoethyl)-tripropylazanium bromide

C12H26BrNO2 — CID 24832996

IUPAC(2-methoxy-2-oxoethyl)-tripropylazanium bromide
SMILESCCC[N+](CCC)(CCC)CC(=O)OC.[Br-]
InChIInChI=1S/C12H26NO2.BrH/c1-5-8-13(9-6-2,10-7-3)11-12(14)15-4;/h5-11H2,1-4H3;1H/q+1;/p-1
InChIKeyYKKOWBNCBIEHAZ-UHFFFAOYSA-M
MW296.25 g/mol
LogP-0.79
Rot. Bonds8

About (2-methoxy-2-oxoethyl)-tripropylazanium bromide

(2-methoxy-2-oxoethyl)-tripropylazanium bromide (PubChem CID 24832996) has the molecular formula C12H26BrNO2 and a molecular weight of 296.25 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl)-tripropylazanium bromide.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl)-tripropylazanium bromide
PubChem CID24832996
Molecular FormulaC12H26BrNO2
Molecular Weight296.25 g/mol
Exact Mass295.11
IUPAC Name(2-methoxy-2-oxoethyl)-tripropylazanium bromide
SMILESCCC[N+](CCC)(CCC)CC(=O)OC.[Br-]
InChIInChI=1S/C12H26NO2.BrH/c1-5-8-13(9-6-2,10-7-3)11-12(14)15-4;/h5-11H2,1-4H3;1H/q+1;/p-1
InChIKeyYKKOWBNCBIEHAZ-UHFFFAOYSA-M
XLogP-0.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 5-0.79
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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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl)-tripropylazanium bromide?
The IUPAC name of (2-methoxy-2-oxoethyl)-tripropylazanium bromide (CID 24832996) is (2-methoxy-2-oxoethyl)-tripropylazanium bromide.
What is the SMILES notation for (2-methoxy-2-oxoethyl)-tripropylazanium bromide?
The canonical SMILES for (2-methoxy-2-oxoethyl)-tripropylazanium bromide is CCC[N+](CCC)(CCC)CC(=O)OC.[Br-].
What is the InChIKey of (2-methoxy-2-oxoethyl)-tripropylazanium bromide?
The InChIKey is YKKOWBNCBIEHAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26NO2.BrH/c1-5-8-13(9-6-2,10-7-3)11-12(14)15-4;/h5-11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-methoxy-2-oxoethyl)-tripropylazanium bromide?
(2-methoxy-2-oxoethyl)-tripropylazanium bromide has a molecular weight of 296.25 g/mol, XLogP of -0.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl)-tripropylazanium bromide is sourced from PubChem (CID 24832996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).