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

C25H53BrIN — CID 139956432

IUPAC2-bromoethyl-methyl-di(undecyl)azanium iodide
SMILESCCCCCCCCCCC[N+](C)(CCBr)CCCCCCCCCCC.[I-]
InChIInChI=1S/C25H53BrN.HI/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;1H/q+1;/p-1
InChIKeyRWYUGYXXYHFOSX-UHFFFAOYSA-M
MW574.51 g/mol
LogP5.89
Rot. Bonds22

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

2-bromoethyl-methyl-di(undecyl)azanium iodide (PubChem CID 139956432) has the molecular formula C25H53BrIN and a molecular weight of 574.51 g/mol. Its IUPAC name is 2-bromoethyl-methyl-di(undecyl)azanium iodide.

Molecular Properties

Compound Name2-bromoethyl-methyl-di(undecyl)azanium iodide
PubChem CID139956432
Molecular FormulaC25H53BrIN
Molecular Weight574.51 g/mol
Exact Mass573.24
IUPAC Name2-bromoethyl-methyl-di(undecyl)azanium iodide
SMILESCCCCCCCCCCC[N+](C)(CCBr)CCCCCCCCCCC.[I-]
InChIInChI=1S/C25H53BrN.HI/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;1H/q+1;/p-1
InChIKeyRWYUGYXXYHFOSX-UHFFFAOYSA-M
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 55.89
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-bromoethyl-methyl-di(undecyl)azanium iodide 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-didecyl-methylazanium iodide
CID 139956664
bis(2-bromoethyl)-methyl-tridecylazanium
CID 19826508
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-hexyl-methyl-octylazanium bromide
CID 139955432
2-bromoethyl-dihexyl-methylazanium bromide
CID 139955489
4-bromobutyl-methyl-di(undecyl)azanium iodide
CID 139956296
3-bromopropyl-heptyl-hexyl-methylazanium iodide
CID 139955015
4-bromobutyl-hexyl-methyl-pentylazanium iodide
CID 139954332
2-bromoethyl-dibutyl-methylazanium iodide
CID 139956776
trihexyl(methyl)azanium iodide
CID 87252050

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl-methyl-di(undecyl)azanium iodide?
The IUPAC name of 2-bromoethyl-methyl-di(undecyl)azanium iodide (CID 139956432) is 2-bromoethyl-methyl-di(undecyl)azanium iodide.
What is the SMILES notation for 2-bromoethyl-methyl-di(undecyl)azanium iodide?
The canonical SMILES for 2-bromoethyl-methyl-di(undecyl)azanium iodide is CCCCCCCCCCC[N+](C)(CCBr)CCCCCCCCCCC.[I-].
What is the InChIKey of 2-bromoethyl-methyl-di(undecyl)azanium iodide?
The InChIKey is RWYUGYXXYHFOSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H53BrN.HI/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;1H/q+1;/p-1.
What are the key properties of 2-bromoethyl-methyl-di(undecyl)azanium iodide?
2-bromoethyl-methyl-di(undecyl)azanium iodide has a molecular weight of 574.51 g/mol, XLogP of 5.89, 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 iodide is sourced from PubChem (CID 139956432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).