2-bromoethyl-methyl-di(tetradecyl)azanium

C31H65BrN+ — CID 19839235

IUPAC2-bromoethyl-methyl-di(tetradecyl)azanium
SMILESCCCCCCCCCCCCCC[N+](C)(CCBr)CCCCCCCCCCCCCC
InChIInChI=1S/C31H65BrN/c1-4-6-8-10-12-14-16-18-20-22-24-26-29-33(3,31-28-32)30-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-31H2,1-3H3/q+1
InChIKeyPTNBCUYAFPKDHU-UHFFFAOYSA-N
MW531.77 g/mol
LogP11.23
Rot. Bonds28

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

2-bromoethyl-methyl-di(tetradecyl)azanium (PubChem CID 19839235) has the molecular formula C31H65BrN+ and a molecular weight of 531.77 g/mol. Its IUPAC name is 2-bromoethyl-methyl-di(tetradecyl)azanium.

Molecular Properties

Compound Name2-bromoethyl-methyl-di(tetradecyl)azanium
PubChem CID19839235
Molecular FormulaC31H65BrN+
Molecular Weight531.77 g/mol
Exact Mass530.43
IUPAC Name2-bromoethyl-methyl-di(tetradecyl)azanium
SMILESCCCCCCCCCCCCCC[N+](C)(CCBr)CCCCCCCCCCCCCC
InChIInChI=1S/C31H65BrN/c1-4-6-8-10-12-14-16-18-20-22-24-26-29-33(3,31-28-32)30-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-31H2,1-3H3/q+1
InChIKeyPTNBCUYAFPKDHU-UHFFFAOYSA-N
XLogP11.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.77
LogP ≤ 511.23
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(nonyl)azanium
CID 139956263
2-bromoethyl-methyl-di(undecyl)azanium
CID 139956248
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(tetradecyl)azanium?
The IUPAC name of 2-bromoethyl-methyl-di(tetradecyl)azanium (CID 19839235) is 2-bromoethyl-methyl-di(tetradecyl)azanium.
What is the SMILES notation for 2-bromoethyl-methyl-di(tetradecyl)azanium?
The canonical SMILES for 2-bromoethyl-methyl-di(tetradecyl)azanium is CCCCCCCCCCCCCC[N+](C)(CCBr)CCCCCCCCCCCCCC.
What is the InChIKey of 2-bromoethyl-methyl-di(tetradecyl)azanium?
The InChIKey is PTNBCUYAFPKDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65BrN/c1-4-6-8-10-12-14-16-18-20-22-24-26-29-33(3,31-28-32)30-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-31H2,1-3H3/q+1.
What are the key properties of 2-bromoethyl-methyl-di(tetradecyl)azanium?
2-bromoethyl-methyl-di(tetradecyl)azanium has a molecular weight of 531.77 g/mol, XLogP of 11.23, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-methyl-di(tetradecyl)azanium is sourced from PubChem (CID 19839235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).