bis(2-bromoethyl)-methyl-tridecylazanium

C18H38Br2N+ — CID 19826508

IUPACbis(2-bromoethyl)-methyl-tridecylazanium
SMILESCCCCCCCCCCCCC[N+](C)(CCBr)CCBr
InChIInChI=1S/C18H38Br2N/c1-3-4-5-6-7-8-9-10-11-12-13-16-21(2,17-14-19)18-15-20/h3-18H2,1-2H3/q+1
InChIKeyJTTLJGGGXDEMOY-UHFFFAOYSA-N
MW428.32 g/mol
LogP6.53
Rot. Bonds16

About bis(2-bromoethyl)-methyl-tridecylazanium

bis(2-bromoethyl)-methyl-tridecylazanium (PubChem CID 19826508) has the molecular formula C18H38Br2N+ and a molecular weight of 428.32 g/mol. Its IUPAC name is bis(2-bromoethyl)-methyl-tridecylazanium.

Molecular Properties

Compound Namebis(2-bromoethyl)-methyl-tridecylazanium
PubChem CID19826508
Molecular FormulaC18H38Br2N+
Molecular Weight428.32 g/mol
Exact Mass426.14
IUPAC Namebis(2-bromoethyl)-methyl-tridecylazanium
SMILESCCCCCCCCCCCCC[N+](C)(CCBr)CCBr
InChIInChI=1S/C18H38Br2N/c1-3-4-5-6-7-8-9-10-11-12-13-16-21(2,17-14-19)18-15-20/h3-18H2,1-2H3/q+1
InChIKeyJTTLJGGGXDEMOY-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 56.53
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
2-bromoethyl-methyl-di(undecyl)azanium
CID 139956248
2-bromoethyl-methyl-di(undecyl)azanium iodide
CID 139956432
2-bromoethyl-hexyl-methyl-octylazanium bromide
CID 139955432
2-bromoethyl-dihexyl-methylazanium bromide
CID 139955489
2-bromoethyl-didecyl-methylazanium iodide
CID 139956664
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 bis(2-bromoethyl)-methyl-tridecylazanium?
The IUPAC name of bis(2-bromoethyl)-methyl-tridecylazanium (CID 19826508) is bis(2-bromoethyl)-methyl-tridecylazanium.
What is the SMILES notation for bis(2-bromoethyl)-methyl-tridecylazanium?
The canonical SMILES for bis(2-bromoethyl)-methyl-tridecylazanium is CCCCCCCCCCCCC[N+](C)(CCBr)CCBr.
What is the InChIKey of bis(2-bromoethyl)-methyl-tridecylazanium?
The InChIKey is JTTLJGGGXDEMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38Br2N/c1-3-4-5-6-7-8-9-10-11-12-13-16-21(2,17-14-19)18-15-20/h3-18H2,1-2H3/q+1.
What are the key properties of bis(2-bromoethyl)-methyl-tridecylazanium?
bis(2-bromoethyl)-methyl-tridecylazanium has a molecular weight of 428.32 g/mol, XLogP of 6.53, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromoethyl)-methyl-tridecylazanium is sourced from PubChem (CID 19826508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).