cyanomethyl-dihexyl-methylazanium

C15H31N2+ — CID 21018206

IUPACcyanomethyl-dihexyl-methylazanium
SMILESCCCCCC[N+](C)(CC#N)CCCCCC
InChIInChI=1S/C15H31N2/c1-4-6-8-10-13-17(3,15-12-16)14-11-9-7-5-2/h4-11,13-15H2,1-3H3/q+1
InChIKeyBAYSWZWSDIQWSM-UHFFFAOYSA-N
MW239.43 g/mol
LogP4.12
Rot. Bonds11

About cyanomethyl-dihexyl-methylazanium

cyanomethyl-dihexyl-methylazanium (PubChem CID 21018206) has the molecular formula C15H31N2+ and a molecular weight of 239.43 g/mol. Its IUPAC name is cyanomethyl-dihexyl-methylazanium.

Molecular Properties

Compound Namecyanomethyl-dihexyl-methylazanium
PubChem CID21018206
Molecular FormulaC15H31N2+
Molecular Weight239.43 g/mol
Exact Mass239.25
IUPAC Namecyanomethyl-dihexyl-methylazanium
SMILESCCCCCC[N+](C)(CC#N)CCCCCC
InChIInChI=1S/C15H31N2/c1-4-6-8-10-13-17(3,15-12-16)14-11-9-7-5-2/h4-11,13-15H2,1-3H3/q+1
InChIKeyBAYSWZWSDIQWSM-UHFFFAOYSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
methyl-tri(nonyl)azanium iodide
CID 88652767
butyl-dodecyl-methyl-octylazanium
CID 71382086
triheptyl(methyl)azanium hydroxide
CID 87534234
trihexyl(methyl)azanium iodide
CID 87252050
methyl(trioctyl)azanium;hydrochloride
CID 174428259
azane;methyl-tri(tetradecyl)azanium
CID 172739350
methyl-tri(undecyl)azanium bromide
CID 15066122
cyanic acid;tributyl(methyl)azanium
CID 88689945

Frequently Asked Questions

What is the IUPAC name of cyanomethyl-dihexyl-methylazanium?
The IUPAC name of cyanomethyl-dihexyl-methylazanium (CID 21018206) is cyanomethyl-dihexyl-methylazanium.
What is the SMILES notation for cyanomethyl-dihexyl-methylazanium?
The canonical SMILES for cyanomethyl-dihexyl-methylazanium is CCCCCC[N+](C)(CC#N)CCCCCC.
What is the InChIKey of cyanomethyl-dihexyl-methylazanium?
The InChIKey is BAYSWZWSDIQWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N2/c1-4-6-8-10-13-17(3,15-12-16)14-11-9-7-5-2/h4-11,13-15H2,1-3H3/q+1.
What are the key properties of cyanomethyl-dihexyl-methylazanium?
cyanomethyl-dihexyl-methylazanium has a molecular weight of 239.43 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-dihexyl-methylazanium is sourced from PubChem (CID 21018206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).