trioctyl(tetradecyl)azanium iodide

C38H80IN — CID 87778484

IUPACtrioctyl(tetradecyl)azanium iodide
SMILESCCCCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[I-]
InChIInChI=1S/C38H80N.HI/c1-5-9-13-17-21-22-23-24-25-26-30-34-38-39(35-31-27-18-14-10-6-2,36-32-28-19-15-11-7-3)37-33-29-20-16-12-8-4;/h5-38H2,1-4H3;1H/q+1;/p-1
InChIKeyRADWVCCWNYHNCA-UHFFFAOYSA-M
MW677.97 g/mol
LogP10.59
Rot. Bonds34

About trioctyl(tetradecyl)azanium iodide

trioctyl(tetradecyl)azanium iodide (PubChem CID 87778484) has the molecular formula C38H80IN and a molecular weight of 677.97 g/mol. Its IUPAC name is trioctyl(tetradecyl)azanium iodide.

Molecular Properties

Compound Nametrioctyl(tetradecyl)azanium iodide
PubChem CID87778484
Molecular FormulaC38H80IN
Molecular Weight677.97 g/mol
Exact Mass677.53
IUPAC Nametrioctyl(tetradecyl)azanium iodide
SMILESCCCCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[I-]
InChIInChI=1S/C38H80N.HI/c1-5-9-13-17-21-22-23-24-25-26-30-34-38-39(35-31-27-18-14-10-6-2,36-32-28-19-15-11-7-3)37-33-29-20-16-12-8-4;/h5-38H2,1-4H3;1H/q+1;/p-1
InChIKeyRADWVCCWNYHNCA-UHFFFAOYSA-M
XLogP10.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.97
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

triheptyl(nonyl)azanium iodide
CID 87778959
di(nonyl)-dipentylazanium iodide
CID 87777668
diheptyl-di(tetradecyl)azanium iodide
CID 87778887
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
hexadecyl(trihexyl)azanium
CID 19021069
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032
tetradecyl-tri(undecyl)azanium
CID 87808796
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
trihexyl(nonyl)azanium
CID 87777679
octadecyl-tri(undecyl)azanium
CID 87811974

Frequently Asked Questions

What is the IUPAC name of trioctyl(tetradecyl)azanium iodide?
The IUPAC name of trioctyl(tetradecyl)azanium iodide (CID 87778484) is trioctyl(tetradecyl)azanium iodide.
What is the SMILES notation for trioctyl(tetradecyl)azanium iodide?
The canonical SMILES for trioctyl(tetradecyl)azanium iodide is CCCCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[I-].
What is the InChIKey of trioctyl(tetradecyl)azanium iodide?
The InChIKey is RADWVCCWNYHNCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H80N.HI/c1-5-9-13-17-21-22-23-24-25-26-30-34-38-39(35-31-27-18-14-10-6-2,36-32-28-19-15-11-7-3)37-33-29-20-16-12-8-4;/h5-38H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trioctyl(tetradecyl)azanium iodide?
trioctyl(tetradecyl)azanium iodide has a molecular weight of 677.97 g/mol, XLogP of 10.59, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl(tetradecyl)azanium iodide is sourced from PubChem (CID 87778484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).