dibutyl-(3-cyanopropyl)-methylazanium

C13H27N2+ — CID 59019089

IUPACdibutyl-(3-cyanopropyl)-methylazanium
SMILESCCCC[N+](C)(CCCC)CCCC#N
InChIInChI=1S/C13H27N2/c1-4-6-11-15(3,12-7-5-2)13-9-8-10-14/h4-9,11-13H2,1-3H3/q+1
InChIKeyRNTORAUDAMLWQV-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.34
Rot. Bonds9

About dibutyl-(3-cyanopropyl)-methylazanium

dibutyl-(3-cyanopropyl)-methylazanium (PubChem CID 59019089) has the molecular formula C13H27N2+ and a molecular weight of 211.37 g/mol. Its IUPAC name is dibutyl-(3-cyanopropyl)-methylazanium.

Molecular Properties

Compound Namedibutyl-(3-cyanopropyl)-methylazanium
PubChem CID59019089
Molecular FormulaC13H27N2+
Molecular Weight211.37 g/mol
Exact Mass211.22
IUPAC Namedibutyl-(3-cyanopropyl)-methylazanium
SMILESCCCC[N+](C)(CCCC)CCCC#N
InChIInChI=1S/C13H27N2/c1-4-6-11-15(3,12-7-5-2)13-9-8-10-14/h4-9,11-13H2,1-3H3/q+1
InChIKeyRNTORAUDAMLWQV-UHFFFAOYSA-N
XLogP3.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyanic acid;tributyl(methyl)azanium
CID 88689945
dibutyl-methyl-pentylazanium
CID 21452154
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
2-cyanoethyl-dodecyl-dimethylazanium
CID 14625450
2-cyanoethyl-dimethyl-tetradecylazanium
CID 14625576
cyanomethyl-dihexyl-methylazanium
CID 21018206
undecanenitrile
CID 16722
butyl-dodecyl-methyl-octylazanium
CID 71382086
octadecanenitrile
CID 12532
3-cyanopropyl(triethyl)azanium
CID 21326202
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989

Frequently Asked Questions

What is the IUPAC name of dibutyl-(3-cyanopropyl)-methylazanium?
The IUPAC name of dibutyl-(3-cyanopropyl)-methylazanium (CID 59019089) is dibutyl-(3-cyanopropyl)-methylazanium.
What is the SMILES notation for dibutyl-(3-cyanopropyl)-methylazanium?
The canonical SMILES for dibutyl-(3-cyanopropyl)-methylazanium is CCCC[N+](C)(CCCC)CCCC#N.
What is the InChIKey of dibutyl-(3-cyanopropyl)-methylazanium?
The InChIKey is RNTORAUDAMLWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2/c1-4-6-11-15(3,12-7-5-2)13-9-8-10-14/h4-9,11-13H2,1-3H3/q+1.
What are the key properties of dibutyl-(3-cyanopropyl)-methylazanium?
dibutyl-(3-cyanopropyl)-methylazanium has a molecular weight of 211.37 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(3-cyanopropyl)-methylazanium is sourced from PubChem (CID 59019089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).