dimethyl(octacosyl)azanium bromide

C30H64BrN — CID 140977947

IUPACdimethyl(octacosyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC[NH+](C)C.[Br-]
InChIInChI=1S/C30H63N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(2)3;/h4-30H2,1-3H3;1H
InChIKeyAHSYXJZJFIMZDC-UHFFFAOYSA-N
MW518.75 g/mol
LogP6.30
Rot. Bonds27

About dimethyl(octacosyl)azanium bromide

dimethyl(octacosyl)azanium bromide (PubChem CID 140977947) has the molecular formula C30H64BrN and a molecular weight of 518.75 g/mol. Its IUPAC name is dimethyl(octacosyl)azanium bromide.

Molecular Properties

Compound Namedimethyl(octacosyl)azanium bromide
PubChem CID140977947
Molecular FormulaC30H64BrN
Molecular Weight518.75 g/mol
Exact Mass517.42
IUPAC Namedimethyl(octacosyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC[NH+](C)C.[Br-]
InChIInChI=1S/C30H63N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(2)3;/h4-30H2,1-3H3;1H
InChIKeyAHSYXJZJFIMZDC-UHFFFAOYSA-N
XLogP6.30
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

dimethyl(tridecyl)azanium bromide
CID 87747637
dodecyl(dimethyl)azanium fluoride
CID 160570915
6-(dimethylazaniumyl)hexyl-dimethylazanium dibromide
CID 87519961
tris(hexadecyl(dimethyl)azanium);phosphate
CID 22924862
6-(dimethylazaniumyl)hexyl-dimethyl-nonylazanium bromide
CID 102191630
methyl-octyl-pentylazanium bromide
CID 139956021
heptyl-hexyl-methylazanium bromide
CID 139955900
dimethyl(octyl)azanium;octadecanoic acid;bromide
CID 160849923
trihexylazanium bromide
CID 54105866
dodecyl-ethyl-methylazanium bromide
CID 87851424
dodecyl(dimethyl)azanium;pentacosan-13-ylazanium;dichloride
CID 142632996
butanoate;dimethyl(octadecyl)azanium
CID 139671135

Frequently Asked Questions

What is the IUPAC name of dimethyl(octacosyl)azanium bromide?
The IUPAC name of dimethyl(octacosyl)azanium bromide (CID 140977947) is dimethyl(octacosyl)azanium bromide.
What is the SMILES notation for dimethyl(octacosyl)azanium bromide?
The canonical SMILES for dimethyl(octacosyl)azanium bromide is CCCCCCCCCCCCCCCCCCCCCCCCCCCC[NH+](C)C.[Br-].
What is the InChIKey of dimethyl(octacosyl)azanium bromide?
The InChIKey is AHSYXJZJFIMZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(2)3;/h4-30H2,1-3H3;1H.
What are the key properties of dimethyl(octacosyl)azanium bromide?
dimethyl(octacosyl)azanium bromide has a molecular weight of 518.75 g/mol, XLogP of 6.30, 27 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(octacosyl)azanium bromide is sourced from PubChem (CID 140977947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).