methyl-tri(nonyl)azanium iodide

C28H60IN — CID 88652767

IUPACmethyl-tri(nonyl)azanium iodide
SMILESCCCCCCCCC[N+](C)(CCCCCCCCC)CCCCCCCCC.[I-]
InChIInChI=1S/C28H60N.HI/c1-5-8-11-14-17-20-23-26-29(4,27-24-21-18-15-12-9-6-2)28-25-22-19-16-13-10-7-3;/h5-28H2,1-4H3;1H/q+1;/p-1
InChIKeyGROGTSMERVNGLC-UHFFFAOYSA-M
MW537.70 g/mol
LogP6.69
Rot. Bonds24

About methyl-tri(nonyl)azanium iodide

methyl-tri(nonyl)azanium iodide (PubChem CID 88652767) has the molecular formula C28H60IN and a molecular weight of 537.70 g/mol. Its IUPAC name is methyl-tri(nonyl)azanium iodide.

Molecular Properties

Compound Namemethyl-tri(nonyl)azanium iodide
PubChem CID88652767
Molecular FormulaC28H60IN
Molecular Weight537.70 g/mol
Exact Mass537.38
IUPAC Namemethyl-tri(nonyl)azanium iodide
SMILESCCCCCCCCC[N+](C)(CCCCCCCCC)CCCCCCCCC.[I-]
InChIInChI=1S/C28H60N.HI/c1-5-8-11-14-17-20-23-26-29(4,27-24-21-18-15-12-9-6-2)28-25-22-19-16-13-10-7-3;/h5-28H2,1-4H3;1H/q+1;/p-1
InChIKeyGROGTSMERVNGLC-UHFFFAOYSA-M
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 56.69
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

trihexyl(methyl)azanium iodide
CID 87252050
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
triheptyl(methyl)azanium hydroxide
CID 87534234
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl(trioctyl)azanium;hydrochloride
CID 174428259
azane;methyl-tri(tetradecyl)azanium
CID 172739350
methyl-tri(undecyl)azanium bromide
CID 15066122
azane;tridodecyl(methyl)azanium;hydrobromide
CID 175325392
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491

Frequently Asked Questions

What is the IUPAC name of methyl-tri(nonyl)azanium iodide?
The IUPAC name of methyl-tri(nonyl)azanium iodide (CID 88652767) is methyl-tri(nonyl)azanium iodide.
What is the SMILES notation for methyl-tri(nonyl)azanium iodide?
The canonical SMILES for methyl-tri(nonyl)azanium iodide is CCCCCCCCC[N+](C)(CCCCCCCCC)CCCCCCCCC.[I-].
What is the InChIKey of methyl-tri(nonyl)azanium iodide?
The InChIKey is GROGTSMERVNGLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H60N.HI/c1-5-8-11-14-17-20-23-26-29(4,27-24-21-18-15-12-9-6-2)28-25-22-19-16-13-10-7-3;/h5-28H2,1-4H3;1H/q+1;/p-1.
What are the key properties of methyl-tri(nonyl)azanium iodide?
methyl-tri(nonyl)azanium iodide has a molecular weight of 537.70 g/mol, XLogP of 6.69, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-tri(nonyl)azanium iodide is sourced from PubChem (CID 88652767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).