dibutyl-(2-chloroethyl)-methylazanium iodide

C11H25ClIN — CID 139956355

IUPACdibutyl-(2-chloroethyl)-methylazanium iodide
SMILESCCCC[N+](C)(CCCl)CCCC.[I-]
InChIInChI=1S/C11H25ClN.HI/c1-4-6-9-13(3,11-8-12)10-7-5-2;/h4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyVXHNDYTUBUKGAS-UHFFFAOYSA-M
MW333.69 g/mol
LogP0.28
Rot. Bonds8

About dibutyl-(2-chloroethyl)-methylazanium iodide

dibutyl-(2-chloroethyl)-methylazanium iodide (PubChem CID 139956355) has the molecular formula C11H25ClIN and a molecular weight of 333.69 g/mol. Its IUPAC name is dibutyl-(2-chloroethyl)-methylazanium iodide.

Molecular Properties

Compound Namedibutyl-(2-chloroethyl)-methylazanium iodide
PubChem CID139956355
Molecular FormulaC11H25ClIN
Molecular Weight333.69 g/mol
Exact Mass333.07
IUPAC Namedibutyl-(2-chloroethyl)-methylazanium iodide
SMILESCCCC[N+](C)(CCCl)CCCC.[I-]
InChIInChI=1S/C11H25ClN.HI/c1-4-6-9-13(3,11-8-12)10-7-5-2;/h4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyVXHNDYTUBUKGAS-UHFFFAOYSA-M
XLogP0.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.69
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-chloroethyl-heptyl-methyl-pentylazanium chloride
CID 139956097
2-chloroethyl-heptyl-methyl-octylazanium chloride
CID 139956034
2-chloroethyl-dihexyl-methylazanium bromide
CID 139955592
dibutyl-(4-chlorobutyl)-methylazanium bromide
CID 139956274
dibutyl-methyl-pentylazanium
CID 21452154
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
3-chloropropyl-methyl-di(nonyl)azanium bromide
CID 139956719
4-chlorobutyl-hexyl-methyl-pentylazanium chloride
CID 139954678
3-chloropropyl-methyl-di(nonyl)azanium chloride
CID 139956752
4-chlorobutyl-methyl-di(nonyl)azanium chloride
CID 139956695
4-chlorobutyl-diheptyl-methylazanium chloride
CID 139955278
methyl-tri(nonyl)azanium iodide
CID 88652767

Frequently Asked Questions

What is the IUPAC name of dibutyl-(2-chloroethyl)-methylazanium iodide?
The IUPAC name of dibutyl-(2-chloroethyl)-methylazanium iodide (CID 139956355) is dibutyl-(2-chloroethyl)-methylazanium iodide.
What is the SMILES notation for dibutyl-(2-chloroethyl)-methylazanium iodide?
The canonical SMILES for dibutyl-(2-chloroethyl)-methylazanium iodide is CCCC[N+](C)(CCCl)CCCC.[I-].
What is the InChIKey of dibutyl-(2-chloroethyl)-methylazanium iodide?
The InChIKey is VXHNDYTUBUKGAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H25ClN.HI/c1-4-6-9-13(3,11-8-12)10-7-5-2;/h4-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dibutyl-(2-chloroethyl)-methylazanium iodide?
dibutyl-(2-chloroethyl)-methylazanium iodide has a molecular weight of 333.69 g/mol, XLogP of 0.28, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(2-chloroethyl)-methylazanium iodide is sourced from PubChem (CID 139956355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).