bromomethyl-hexyl-methyl-octylazanium iodide

C16H35BrIN — CID 139954341

IUPACbromomethyl-hexyl-methyl-octylazanium iodide
SMILESCCCCCCCC[N+](C)(CBr)CCCCCC.[I-]
InChIInChI=1S/C16H35BrN.HI/c1-4-6-8-10-11-13-15-18(3,16-17)14-12-9-7-5-2;/h4-16H2,1-3H3;1H/q+1;/p-1
InChIKeyFXDAVQQIKXMYIF-UHFFFAOYSA-M
MW448.27 g/mol
LogP2.73
Rot. Bonds13

About bromomethyl-hexyl-methyl-octylazanium iodide

bromomethyl-hexyl-methyl-octylazanium iodide (PubChem CID 139954341) has the molecular formula C16H35BrIN and a molecular weight of 448.27 g/mol. Its IUPAC name is bromomethyl-hexyl-methyl-octylazanium iodide.

Molecular Properties

Compound Namebromomethyl-hexyl-methyl-octylazanium iodide
PubChem CID139954341
Molecular FormulaC16H35BrIN
Molecular Weight448.27 g/mol
Exact Mass447.10
IUPAC Namebromomethyl-hexyl-methyl-octylazanium iodide
SMILESCCCCCCCC[N+](C)(CBr)CCCCCC.[I-]
InChIInChI=1S/C16H35BrN.HI/c1-4-6-8-10-11-13-15-18(3,16-17)14-12-9-7-5-2;/h4-16H2,1-3H3;1H/q+1;/p-1
InChIKeyFXDAVQQIKXMYIF-UHFFFAOYSA-M
XLogP2.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 52.73
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bromomethyl-methyl-octyl-pentylazanium
CID 139954157
bromomethyl-methyl-octyl-pentylazanium bromide
CID 139954156
bromomethyl-hexyl-methyl-octylazanium chloride
CID 139955958
bromomethyl-methyl-dipentylazanium
CID 139954318
methyl-tri(nonyl)azanium iodide
CID 88652767
trihexyl(methyl)azanium iodide
CID 87252050
4-bromobutyl-methyl-di(undecyl)azanium iodide
CID 139956296
4-bromobutyl-hexyl-methyl-pentylazanium iodide
CID 139954332
2-bromoethyl-methyl-di(undecyl)azanium iodide
CID 139956432
3-bromopropyl-heptyl-hexyl-methylazanium iodide
CID 139955015
2-bromoethyl-didecyl-methylazanium iodide
CID 139956664
heptadecyl-dihexadecyl-methylazanium
CID 174998798

Frequently Asked Questions

What is the IUPAC name of bromomethyl-hexyl-methyl-octylazanium iodide?
The IUPAC name of bromomethyl-hexyl-methyl-octylazanium iodide (CID 139954341) is bromomethyl-hexyl-methyl-octylazanium iodide.
What is the SMILES notation for bromomethyl-hexyl-methyl-octylazanium iodide?
The canonical SMILES for bromomethyl-hexyl-methyl-octylazanium iodide is CCCCCCCC[N+](C)(CBr)CCCCCC.[I-].
What is the InChIKey of bromomethyl-hexyl-methyl-octylazanium iodide?
The InChIKey is FXDAVQQIKXMYIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35BrN.HI/c1-4-6-8-10-11-13-15-18(3,16-17)14-12-9-7-5-2;/h4-16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of bromomethyl-hexyl-methyl-octylazanium iodide?
bromomethyl-hexyl-methyl-octylazanium iodide has a molecular weight of 448.27 g/mol, XLogP of 2.73, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethyl-hexyl-methyl-octylazanium iodide is sourced from PubChem (CID 139954341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).