cyanic acid;tributyl(methyl)azanium

C14H31N2O+ — CID 88689945

IUPACcyanic acid;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.N#CO
InChIInChI=1S/C13H30N.CHNO/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;2-1-3/h5-13H2,1-4H3;3H/q+1;
InChIKeyFIHOGFOEZFZJEL-UHFFFAOYSA-N
MW243.41 g/mol
LogP3.67
Rot. Bonds9

About cyanic acid;tributyl(methyl)azanium

cyanic acid;tributyl(methyl)azanium (PubChem CID 88689945) has the molecular formula C14H31N2O+ and a molecular weight of 243.41 g/mol. Its IUPAC name is cyanic acid;tributyl(methyl)azanium.

Molecular Properties

Compound Namecyanic acid;tributyl(methyl)azanium
PubChem CID88689945
Molecular FormulaC14H31N2O+
Molecular Weight243.41 g/mol
Exact Mass243.24
IUPAC Namecyanic acid;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.N#CO
InChIInChI=1S/C13H30N.CHNO/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;2-1-3/h5-13H2,1-4H3;3H/q+1;
InChIKeyFIHOGFOEZFZJEL-UHFFFAOYSA-N
XLogP3.67
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dibutyl-(3-cyanopropyl)-methylazanium
CID 59019089
dibutyl-methyl-pentylazanium
CID 21452154
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
cyanic acid;tetrapentylazanium
CID 88689750
dibutyl-(3-hydroxypropyl)-methylazanium
CID 58053101
cyanomethyl-dihexyl-methylazanium
CID 21018206
butyl-dodecyl-methyl-octylazanium
CID 71382086
dibutyl-(hydroxymethyl)-methylazanium bromide
CID 139956542
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043

Frequently Asked Questions

What is the IUPAC name of cyanic acid;tributyl(methyl)azanium?
The IUPAC name of cyanic acid;tributyl(methyl)azanium (CID 88689945) is cyanic acid;tributyl(methyl)azanium.
What is the SMILES notation for cyanic acid;tributyl(methyl)azanium?
The canonical SMILES for cyanic acid;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.N#CO.
What is the InChIKey of cyanic acid;tributyl(methyl)azanium?
The InChIKey is FIHOGFOEZFZJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N.CHNO/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;2-1-3/h5-13H2,1-4H3;3H/q+1;.
What are the key properties of cyanic acid;tributyl(methyl)azanium?
cyanic acid;tributyl(methyl)azanium has a molecular weight of 243.41 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyanic acid;tributyl(methyl)azanium is sourced from PubChem (CID 88689945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).