2-bromoethyl-icosyl-dimethylazanium

C24H51BrN+ — CID 14625489

IUPAC2-bromoethyl-icosyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCBr
InChIInChI=1S/C24H51BrN/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(2,3)24-22-25/h4-24H2,1-3H3/q+1
InChIKeyJKALFWNQNNQTFM-UHFFFAOYSA-N
MW433.58 g/mol
LogP8.50
Rot. Bonds21

About 2-bromoethyl-icosyl-dimethylazanium

2-bromoethyl-icosyl-dimethylazanium (PubChem CID 14625489) has the molecular formula C24H51BrN+ and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-bromoethyl-icosyl-dimethylazanium.

Molecular Properties

Compound Name2-bromoethyl-icosyl-dimethylazanium
PubChem CID14625489
Molecular FormulaC24H51BrN+
Molecular Weight433.58 g/mol
Exact Mass432.32
IUPAC Name2-bromoethyl-icosyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCBr
InChIInChI=1S/C24H51BrN/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(2,3)24-22-25/h4-24H2,1-3H3/q+1
InChIKeyJKALFWNQNNQTFM-UHFFFAOYSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 58.50
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-dimethyl-tetradecylazanium chloride
CID 139792284
6-bromohexyl-decyl-dimethylazanium
CID 54254766
3-bromopropyl-dimethyl-tetradecylazanium
CID 14625788
4-bromobutyl-dodecyl-dimethylazanium
CID 139952700
4-bromobutyl-dimethyl-nonylazanium
CID 139952423
12-bromododecyl-dodecyl-dimethylazanium
CID 168867166
3-bromopropyl-dimethyl-tridecylazanium chloride
CID 139953004
3-bromopropyl-dimethyl-tridecylazanium iodide
CID 139952998
3-bromopropyl-dimethyl-tridecylazanium bromide
CID 139953631
3-bromopropyl-dodecyl-dimethylazanium iodide
CID 139953348
4-bromobutyl-dimethyl-octylazanium bromide
CID 139952710
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-icosyl-dimethylazanium?
The IUPAC name of 2-bromoethyl-icosyl-dimethylazanium (CID 14625489) is 2-bromoethyl-icosyl-dimethylazanium.
What is the SMILES notation for 2-bromoethyl-icosyl-dimethylazanium?
The canonical SMILES for 2-bromoethyl-icosyl-dimethylazanium is CCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCBr.
What is the InChIKey of 2-bromoethyl-icosyl-dimethylazanium?
The InChIKey is JKALFWNQNNQTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51BrN/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(2,3)24-22-25/h4-24H2,1-3H3/q+1.
What are the key properties of 2-bromoethyl-icosyl-dimethylazanium?
2-bromoethyl-icosyl-dimethylazanium has a molecular weight of 433.58 g/mol, XLogP of 8.50, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl-icosyl-dimethylazanium is sourced from PubChem (CID 14625489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).