(1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide

C21H44BrNO2 — CID 51059952

IUPAC(1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide
SMILESCCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)C.[Br-]
InChIInChI=1S/C21H44NO2.BrH/c1-6-8-10-12-13-14-15-16-18-20(22(3,4)5)21(23)24-19-17-11-9-7-2;/h20H,6-19H2,1-5H3;1H/q+1;/p-1
InChIKeyGASFXRZKTKDCKV-UHFFFAOYSA-M
MW422.49 g/mol
LogP2.72
Rot. Bonds16

About (1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide

(1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide (PubChem CID 51059952) has the molecular formula C21H44BrNO2 and a molecular weight of 422.49 g/mol. Its IUPAC name is (1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide.

Molecular Properties

Compound Name(1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide
PubChem CID51059952
Molecular FormulaC21H44BrNO2
Molecular Weight422.49 g/mol
Exact Mass421.26
IUPAC Name(1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide
SMILESCCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)C.[Br-]
InChIInChI=1S/C21H44NO2.BrH/c1-6-8-10-12-13-14-15-16-18-20(22(3,4)5)21(23)24-19-17-11-9-7-2;/h20H,6-19H2,1-5H3;1H/q+1;/p-1
InChIKeyGASFXRZKTKDCKV-UHFFFAOYSA-M
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium
CID 51059941
(1-butoxy-1-oxododecan-2-yl)-trimethylazanium
CID 51059959
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride
CID 51059942
[(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium
CID 134205134
(1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide
CID 51059954
decyl 2-octyltetradecanoate
CID 87368194
tridecyl 2-hexadecylicosanoate
CID 159510432
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
decyl 2-hexylpentadecanoate
CID 175318740
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255

Frequently Asked Questions

What is the IUPAC name of (1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide?
The IUPAC name of (1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide (CID 51059952) is (1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide.
What is the SMILES notation for (1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide?
The canonical SMILES for (1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide is CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)C.[Br-].
What is the InChIKey of (1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide?
The InChIKey is GASFXRZKTKDCKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44NO2.BrH/c1-6-8-10-12-13-14-15-16-18-20(22(3,4)5)21(23)24-19-17-11-9-7-2;/h20H,6-19H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide?
(1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide has a molecular weight of 422.49 g/mol, XLogP of 2.72, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide is sourced from PubChem (CID 51059952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).