methyl-octyl-pentylazanium bromide

C14H32BrN — CID 139956021

IUPACmethyl-octyl-pentylazanium bromide
SMILESCCCCCCCC[NH+](C)CCCCC.[Br-]
InChIInChI=1S/C14H31N.BrH/c1-4-6-8-9-10-12-14-15(3)13-11-7-5-2;/h4-14H2,1-3H3;1H
InChIKeyGXXVNOTWRQPQQB-UHFFFAOYSA-N
MW294.32 g/mol
LogP0.06
Rot. Bonds11

About methyl-octyl-pentylazanium bromide

methyl-octyl-pentylazanium bromide (PubChem CID 139956021) has the molecular formula C14H32BrN and a molecular weight of 294.32 g/mol. Its IUPAC name is methyl-octyl-pentylazanium bromide.

Molecular Properties

Compound Namemethyl-octyl-pentylazanium bromide
PubChem CID139956021
Molecular FormulaC14H32BrN
Molecular Weight294.32 g/mol
Exact Mass293.17
IUPAC Namemethyl-octyl-pentylazanium bromide
SMILESCCCCCCCC[NH+](C)CCCCC.[Br-]
InChIInChI=1S/C14H31N.BrH/c1-4-6-8-9-10-12-14-15(3)13-11-7-5-2;/h4-14H2,1-3H3;1H
InChIKeyGXXVNOTWRQPQQB-UHFFFAOYSA-N
XLogP0.06
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze methyl-octyl-pentylazanium 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

heptyl-hexyl-methylazanium bromide
CID 139955900
docosyl-methyl-tetradecylazanium chloride
CID 141288943
methyl-di(undecyl)azanium iodide
CID 139956406
dodecyl-ethyl-methylazanium bromide
CID 87851424
2-hydroxyethyl-methyl-tetradecylazanium bromide
CID 134159623
methyl(dioctadecyl)azanium chlorite
CID 87492098
ethyl-hexacosyl-methylazanium chloride
CID 87596133
2-chloroethyl-methyl-octadecylazanium chloride
CID 86722748
dimethyl(tridecyl)azanium bromide
CID 87747637
dimethyl(octacosyl)azanium bromide
CID 140977947
didecyl(methyl)azanium acetate
CID 122696251
trihexylazanium bromide
CID 54105866

Frequently Asked Questions

What is the IUPAC name of methyl-octyl-pentylazanium bromide?
The IUPAC name of methyl-octyl-pentylazanium bromide (CID 139956021) is methyl-octyl-pentylazanium bromide.
What is the SMILES notation for methyl-octyl-pentylazanium bromide?
The canonical SMILES for methyl-octyl-pentylazanium bromide is CCCCCCCC[NH+](C)CCCCC.[Br-].
What is the InChIKey of methyl-octyl-pentylazanium bromide?
The InChIKey is GXXVNOTWRQPQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.BrH/c1-4-6-8-9-10-12-14-15(3)13-11-7-5-2;/h4-14H2,1-3H3;1H.
What are the key properties of methyl-octyl-pentylazanium bromide?
methyl-octyl-pentylazanium bromide has a molecular weight of 294.32 g/mol, XLogP of 0.06, 11 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-octyl-pentylazanium bromide is sourced from PubChem (CID 139956021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).