2-bromoethyl-diethyl-hexadecylazanium

C22H47BrN+ — CID 14625474

IUPAC2-bromoethyl-diethyl-hexadecylazanium
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)CCBr
InChIInChI=1S/C22H47BrN/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(5-2,6-3)22-20-23/h4-22H2,1-3H3/q+1
InChIKeyKWXLHOPHDKOLBR-UHFFFAOYSA-N
MW405.53 g/mol
LogP7.72
Rot. Bonds19

About 2-bromoethyl-diethyl-hexadecylazanium

2-bromoethyl-diethyl-hexadecylazanium (PubChem CID 14625474) has the molecular formula C22H47BrN+ and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-bromoethyl-diethyl-hexadecylazanium.

Molecular Properties

Compound Name2-bromoethyl-diethyl-hexadecylazanium
PubChem CID14625474
Molecular FormulaC22H47BrN+
Molecular Weight405.53 g/mol
Exact Mass404.29
IUPAC Name2-bromoethyl-diethyl-hexadecylazanium
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)CCBr
InChIInChI=1S/C22H47BrN/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(5-2,6-3)22-20-23/h4-22H2,1-3H3/q+1
InChIKeyKWXLHOPHDKOLBR-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 57.72
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'}

Analyze 2-bromoethyl-diethyl-hexadecylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromoethyl-dibutyl-hexylazanium
CID 139954700
2-bromoethyl-hexyl-dipentylazanium iodide
CID 139954921
2-bromoethyl-dihexyl-pentylazanium bromide
CID 139954982
2-bromoethyl-butyl-hexyl-pentylazanium iodide
CID 139954831
2-bromoethyl(tripentyl)azanium iodide
CID 139955337
diethyl-di(pentadecyl)azanium
CID 14009104
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750
diethyl-di(icosyl)azanium
CID 14009114
diethyl(dioctyl)azanium fluoride
CID 19602103
diethyl-heptyl-octylazanium bromide
CID 88763250
didodecyl(diethyl)azanium hydroxide
CID 87834319
didecyl-ethyl-octylazanium
CID 172694602

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-diethyl-hexadecylazanium?
The IUPAC name of 2-bromoethyl-diethyl-hexadecylazanium (CID 14625474) is 2-bromoethyl-diethyl-hexadecylazanium.
What is the SMILES notation for 2-bromoethyl-diethyl-hexadecylazanium?
The canonical SMILES for 2-bromoethyl-diethyl-hexadecylazanium is CCCCCCCCCCCCCCCC[N+](CC)(CC)CCBr.
What is the InChIKey of 2-bromoethyl-diethyl-hexadecylazanium?
The InChIKey is KWXLHOPHDKOLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47BrN/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(5-2,6-3)22-20-23/h4-22H2,1-3H3/q+1.
What are the key properties of 2-bromoethyl-diethyl-hexadecylazanium?
2-bromoethyl-diethyl-hexadecylazanium has a molecular weight of 405.53 g/mol, XLogP of 7.72, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-diethyl-hexadecylazanium is sourced from PubChem (CID 14625474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).