2-bromoethyl-methyl-di(undecyl)azanium

C25H53BrN+ — CID 139956248

IUPAC2-bromoethyl-methyl-di(undecyl)azanium
SMILESCCCCCCCCCCC[N+](C)(CCBr)CCCCCCCCCCC
InChIInChI=1S/C25H53BrN/c1-4-6-8-10-12-14-16-18-20-23-27(3,25-22-26)24-21-19-17-15-13-11-9-7-5-2/h4-25H2,1-3H3/q+1
InChIKeyIWZPUVOTJIAEMD-UHFFFAOYSA-N
MW447.61 g/mol
LogP8.89
Rot. Bonds22

About 2-bromoethyl-methyl-di(undecyl)azanium

2-bromoethyl-methyl-di(undecyl)azanium (PubChem CID 139956248) has the molecular formula C25H53BrN+ and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-bromoethyl-methyl-di(undecyl)azanium.

Molecular Properties

Compound Name2-bromoethyl-methyl-di(undecyl)azanium
PubChem CID139956248
Molecular FormulaC25H53BrN+
Molecular Weight447.61 g/mol
Exact Mass446.34
IUPAC Name2-bromoethyl-methyl-di(undecyl)azanium
SMILESCCCCCCCCCCC[N+](C)(CCBr)CCCCCCCCCCC
InChIInChI=1S/C25H53BrN/c1-4-6-8-10-12-14-16-18-20-23-27(3,25-22-26)24-21-19-17-15-13-11-9-7-5-2/h4-25H2,1-3H3/q+1
InChIKeyIWZPUVOTJIAEMD-UHFFFAOYSA-N
XLogP8.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 58.89
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-bromoethyl-methyl-di(tetradecyl)azanium
CID 19839235
2-bromoethyl-methyl-di(nonyl)azanium
CID 139956263
bis(2-bromoethyl)-methyl-tridecylazanium
CID 19826508
2-bromoethyl-didecyl-methylazanium iodide
CID 139956664
2-bromoethyl-methyl-di(undecyl)azanium iodide
CID 139956432
2-bromoethyl-hexyl-methyl-octylazanium bromide
CID 139955432
2-bromoethyl-dihexyl-methylazanium bromide
CID 139955489
4-bromobutyl-hexyl-methyl-pentylazanium iodide
CID 139954332
4-bromobutyl-methyl-di(undecyl)azanium iodide
CID 139956296
4-bromobutyl-diheptyl-methylazanium chloride
CID 139954298
3-bromopropyl-hexyl-methyl-pentylazanium chloride
CID 139954068
3-bromopropyl-heptyl-hexyl-methylazanium iodide
CID 139955015

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-methyl-di(undecyl)azanium?
The IUPAC name of 2-bromoethyl-methyl-di(undecyl)azanium (CID 139956248) is 2-bromoethyl-methyl-di(undecyl)azanium.
What is the SMILES notation for 2-bromoethyl-methyl-di(undecyl)azanium?
The canonical SMILES for 2-bromoethyl-methyl-di(undecyl)azanium is CCCCCCCCCCC[N+](C)(CCBr)CCCCCCCCCCC.
What is the InChIKey of 2-bromoethyl-methyl-di(undecyl)azanium?
The InChIKey is IWZPUVOTJIAEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53BrN/c1-4-6-8-10-12-14-16-18-20-23-27(3,25-22-26)24-21-19-17-15-13-11-9-7-5-2/h4-25H2,1-3H3/q+1.
What are the key properties of 2-bromoethyl-methyl-di(undecyl)azanium?
2-bromoethyl-methyl-di(undecyl)azanium has a molecular weight of 447.61 g/mol, XLogP of 8.89, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-methyl-di(undecyl)azanium is sourced from PubChem (CID 139956248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).