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

C21H42BrNO2 — CID 51059954

IUPAC(1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide
SMILESCCCCCCCCCCC(C(=O)OC1CCCCC1)[N+](C)(C)C.[Br-]
InChIInChI=1S/C21H42NO2.BrH/c1-5-6-7-8-9-10-11-15-18-20(22(2,3)4)21(23)24-19-16-13-12-14-17-19;/h19-20H,5-18H2,1-4H3;1H/q+1;/p-1
InChIKeyAMZCEBBOPJKRKH-UHFFFAOYSA-M
MW420.48 g/mol
LogP2.47
Rot. Bonds12

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

(1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide (PubChem CID 51059954) has the molecular formula C21H42BrNO2 and a molecular weight of 420.48 g/mol. Its IUPAC name is (1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide.

Molecular Properties

Compound Name(1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide
PubChem CID51059954
Molecular FormulaC21H42BrNO2
Molecular Weight420.48 g/mol
Exact Mass419.24
IUPAC Name(1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide
SMILESCCCCCCCCCCC(C(=O)OC1CCCCC1)[N+](C)(C)C.[Br-]
InChIInChI=1S/C21H42NO2.BrH/c1-5-6-7-8-9-10-11-15-18-20(22(2,3)4)21(23)24-19-16-13-12-14-17-19;/h19-20H,5-18H2,1-4H3;1H/q+1;/p-1
InChIKeyAMZCEBBOPJKRKH-UHFFFAOYSA-M
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.47
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-cyclohexyloxy-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

benzyl-[(2R)-1-cyclohexyloxy-1-oxododecan-2-yl]-dimethylazanium
CID 98129648
(1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide
CID 51059952
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride
CID 51059942
(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium
CID 51059941
(1-butoxy-1-oxododecan-2-yl)-trimethylazanium
CID 51059959
cyclohexyl 3-dodecylheptadecanoate
CID 23148804
cyclopropyl 2-hexyldecanoate
CID 174570245
3-cyclohexyloxycarbonylheptanoic acid
CID 175582119
[3-(2-methylheptanoyloxy)cyclohexyl] 2-methylheptanoate
CID 74220966
cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate
CID 166679999
(2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin
CID 88732786
cyclopentyl 2-aminopentanoate
CID 61278203

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide?
The IUPAC name of (1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide (CID 51059954) is (1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide.
What is the SMILES notation for (1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide?
The canonical SMILES for (1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide is CCCCCCCCCCC(C(=O)OC1CCCCC1)[N+](C)(C)C.[Br-].
What is the InChIKey of (1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide?
The InChIKey is AMZCEBBOPJKRKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H42NO2.BrH/c1-5-6-7-8-9-10-11-15-18-20(22(2,3)4)21(23)24-19-16-13-12-14-17-19;/h19-20H,5-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide?
(1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide has a molecular weight of 420.48 g/mol, XLogP of 2.47, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide is sourced from PubChem (CID 51059954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).