tridodecylazanium iodide

C36H76IN — CID 23216258

IUPACtridodecylazanium iodide
SMILESCCCCCCCCCCCC[NH+](CCCCCCCCCCCC)CCCCCCCCCCCC.[I-]
InChIInChI=1S/C36H75N.HI/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;/h4-36H2,1-3H3;1H
InChIKeyKBKOFBIAQBQXCV-UHFFFAOYSA-N
MW649.92 g/mol
LogP8.64
Rot. Bonds33

About tridodecylazanium iodide

tridodecylazanium iodide (PubChem CID 23216258) has the molecular formula C36H76IN and a molecular weight of 649.92 g/mol. Its IUPAC name is tridodecylazanium iodide.

Molecular Properties

Compound Nametridodecylazanium iodide
PubChem CID23216258
Molecular FormulaC36H76IN
Molecular Weight649.92 g/mol
Exact Mass649.50
IUPAC Nametridodecylazanium iodide
SMILESCCCCCCCCCCCC[NH+](CCCCCCCCCCCC)CCCCCCCCCCCC.[I-]
InChIInChI=1S/C36H75N.HI/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;/h4-36H2,1-3H3;1H
InChIKeyKBKOFBIAQBQXCV-UHFFFAOYSA-N
XLogP8.64
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.92
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

trihexylazanium bromide
CID 54105866
trioctylazanium hydroxide
CID 22253318
dibutyl(octadecyl)azanium
CID 18405855
tripentylazanium
CID 6993016
butyl-hexyl-pentylazanium chloride
CID 139955344
diethyl(tricosyl)azanium chloride
CID 141276977
methyl-di(undecyl)azanium iodide
CID 139956406
iodomethane;octadecane
CID 174964097
dibutyl(propyl)azanium;propane
CID 176561403
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
dohexacontane
CID 522644

Frequently Asked Questions

What is the IUPAC name of tridodecylazanium iodide?
The IUPAC name of tridodecylazanium iodide (CID 23216258) is tridodecylazanium iodide.
What is the SMILES notation for tridodecylazanium iodide?
The canonical SMILES for tridodecylazanium iodide is CCCCCCCCCCCC[NH+](CCCCCCCCCCCC)CCCCCCCCCCCC.[I-].
What is the InChIKey of tridodecylazanium iodide?
The InChIKey is KBKOFBIAQBQXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75N.HI/c1-4-7-10-13-16-19-22-25-28-31-34-37(35-32-29-26-23-20-17-14-11-8-5-2)36-33-30-27-24-21-18-15-12-9-6-3;/h4-36H2,1-3H3;1H.
What are the key properties of tridodecylazanium iodide?
tridodecylazanium iodide has a molecular weight of 649.92 g/mol, XLogP of 8.64, 33 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tridodecylazanium iodide is sourced from PubChem (CID 23216258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).