bromomethyl-methyl-octyl-pentylazanium bromide

C15H33Br2N — CID 139954156

IUPACbromomethyl-methyl-octyl-pentylazanium bromide
SMILESCCCCCCCC[N+](C)(CBr)CCCCC.[Br-]
InChIInChI=1S/C15H33BrN.BrH/c1-4-6-8-9-10-12-14-17(3,15-16)13-11-7-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyRTATUZBOQJGCTG-UHFFFAOYSA-M
MW387.24 g/mol
LogP2.34
Rot. Bonds12

About bromomethyl-methyl-octyl-pentylazanium bromide

bromomethyl-methyl-octyl-pentylazanium bromide (PubChem CID 139954156) has the molecular formula C15H33Br2N and a molecular weight of 387.24 g/mol. Its IUPAC name is bromomethyl-methyl-octyl-pentylazanium bromide.

Molecular Properties

Compound Namebromomethyl-methyl-octyl-pentylazanium bromide
PubChem CID139954156
Molecular FormulaC15H33Br2N
Molecular Weight387.24 g/mol
Exact Mass385.10
IUPAC Namebromomethyl-methyl-octyl-pentylazanium bromide
SMILESCCCCCCCC[N+](C)(CBr)CCCCC.[Br-]
InChIInChI=1S/C15H33BrN.BrH/c1-4-6-8-9-10-12-14-17(3,15-16)13-11-7-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1
InChIKeyRTATUZBOQJGCTG-UHFFFAOYSA-M
XLogP2.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bromomethyl-methyl-octyl-pentylazanium
CID 139954157
bromomethyl-hexyl-methyl-octylazanium iodide
CID 139954341
bromomethyl-hexyl-methyl-octylazanium chloride
CID 139955958
bromomethyl-methyl-dipentylazanium
CID 139954318
methyl-tri(undecyl)azanium bromide
CID 15066122
2-bromoethyl-hexyl-methyl-octylazanium bromide
CID 139955432
2-bromoethyl-dihexyl-methylazanium bromide
CID 139955489
decyl-heptyl-hexyl-methylazanium
CID 87904248
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
2-bromoethyl-methyl-di(tetradecyl)azanium
CID 19839235
2-bromoethyl-methyl-di(undecyl)azanium
CID 139956248

Frequently Asked Questions

What is the IUPAC name of bromomethyl-methyl-octyl-pentylazanium bromide?
The IUPAC name of bromomethyl-methyl-octyl-pentylazanium bromide (CID 139954156) is bromomethyl-methyl-octyl-pentylazanium bromide.
What is the SMILES notation for bromomethyl-methyl-octyl-pentylazanium bromide?
The canonical SMILES for bromomethyl-methyl-octyl-pentylazanium bromide is CCCCCCCC[N+](C)(CBr)CCCCC.[Br-].
What is the InChIKey of bromomethyl-methyl-octyl-pentylazanium bromide?
The InChIKey is RTATUZBOQJGCTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H33BrN.BrH/c1-4-6-8-9-10-12-14-17(3,15-16)13-11-7-5-2;/h4-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of bromomethyl-methyl-octyl-pentylazanium bromide?
bromomethyl-methyl-octyl-pentylazanium bromide has a molecular weight of 387.24 g/mol, XLogP of 2.34, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl-methyl-octyl-pentylazanium bromide is sourced from PubChem (CID 139954156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).