bromomethyl-methyl-octyl-pentylazanium

C15H33BrN+ — CID 139954157

IUPACbromomethyl-methyl-octyl-pentylazanium
SMILESCCCCCCCC[N+](C)(CBr)CCCCC
InChIInChI=1S/C15H33BrN/c1-4-6-8-9-10-12-14-17(3,15-16)13-11-7-5-2/h4-15H2,1-3H3/q+1
InChIKeyHMCWDCWCQVCTLX-UHFFFAOYSA-N
MW307.34 g/mol
LogP5.34
Rot. Bonds12

About bromomethyl-methyl-octyl-pentylazanium

bromomethyl-methyl-octyl-pentylazanium (PubChem CID 139954157) has the molecular formula C15H33BrN+ and a molecular weight of 307.34 g/mol. Its IUPAC name is bromomethyl-methyl-octyl-pentylazanium.

Molecular Properties

Compound Namebromomethyl-methyl-octyl-pentylazanium
PubChem CID139954157
Molecular FormulaC15H33BrN+
Molecular Weight307.34 g/mol
Exact Mass306.18
IUPAC Namebromomethyl-methyl-octyl-pentylazanium
SMILESCCCCCCCC[N+](C)(CBr)CCCCC
InChIInChI=1S/C15H33BrN/c1-4-6-8-9-10-12-14-17(3,15-16)13-11-7-5-2/h4-15H2,1-3H3/q+1
InChIKeyHMCWDCWCQVCTLX-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.34
LogP ≤ 55.34
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 bromide
CID 139954156
bromomethyl-hexyl-methyl-octylazanium iodide
CID 139954341
bromomethyl-hexyl-methyl-octylazanium chloride
CID 139955958
bromomethyl-methyl-dipentylazanium
CID 139954318
heptadecyl-dihexadecyl-methylazanium
CID 174998798
decyl-heptyl-hexyl-methylazanium
CID 87904248
dihexyl-methyl-pentylazanium
CID 23534989
2-bromoethyl-methyl-di(undecyl)azanium
CID 139956248
2-bromoethyl-methyl-di(tetradecyl)azanium
CID 19839235
2-bromoethyl-methyl-di(nonyl)azanium
CID 139956263
bis(2-bromoethyl)-methyl-tridecylazanium
CID 19826508
methyl-tri(undecyl)azanium bromide
CID 15066122

Frequently Asked Questions

What is the IUPAC name of bromomethyl-methyl-octyl-pentylazanium?
The IUPAC name of bromomethyl-methyl-octyl-pentylazanium (CID 139954157) is bromomethyl-methyl-octyl-pentylazanium.
What is the SMILES notation for bromomethyl-methyl-octyl-pentylazanium?
The canonical SMILES for bromomethyl-methyl-octyl-pentylazanium is CCCCCCCC[N+](C)(CBr)CCCCC.
What is the InChIKey of bromomethyl-methyl-octyl-pentylazanium?
The InChIKey is HMCWDCWCQVCTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33BrN/c1-4-6-8-9-10-12-14-17(3,15-16)13-11-7-5-2/h4-15H2,1-3H3/q+1.
What are the key properties of bromomethyl-methyl-octyl-pentylazanium?
bromomethyl-methyl-octyl-pentylazanium has a molecular weight of 307.34 g/mol, XLogP of 5.34, 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 is sourced from PubChem (CID 139954157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).