trihexyl(methyl)azanium iodide

C19H42IN — CID 87252050

IUPACtrihexyl(methyl)azanium iodide
SMILESCCCCCC[N+](C)(CCCCCC)CCCCCC.[I-]
InChIInChI=1S/C19H42N.HI/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;/h5-19H2,1-4H3;1H/q+1;/p-1
InChIKeyVDBXZRFWNFJHFT-UHFFFAOYSA-M
MW411.46 g/mol
LogP3.18
Rot. Bonds15

About trihexyl(methyl)azanium iodide

trihexyl(methyl)azanium iodide (PubChem CID 87252050) has the molecular formula C19H42IN and a molecular weight of 411.46 g/mol. Its IUPAC name is trihexyl(methyl)azanium iodide.

Molecular Properties

Compound Nametrihexyl(methyl)azanium iodide
PubChem CID87252050
Molecular FormulaC19H42IN
Molecular Weight411.46 g/mol
Exact Mass411.24
IUPAC Nametrihexyl(methyl)azanium iodide
SMILESCCCCCC[N+](C)(CCCCCC)CCCCCC.[I-]
InChIInChI=1S/C19H42N.HI/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;/h5-19H2,1-4H3;1H/q+1;/p-1
InChIKeyVDBXZRFWNFJHFT-UHFFFAOYSA-M
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.18
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

methyl-tri(nonyl)azanium iodide
CID 88652767
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
butyl-dodecyl-methyl-octylazanium
CID 71382086
triheptyl(methyl)azanium hydroxide
CID 87534234
methyl(trioctyl)azanium;hydrochloride
CID 174428259
azane;methyl-tri(tetradecyl)azanium
CID 172739350
methyl-tri(undecyl)azanium bromide
CID 15066122
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
azane;tridodecyl(methyl)azanium;hydrobromide
CID 175325392

Frequently Asked Questions

What is the IUPAC name of trihexyl(methyl)azanium iodide?
The IUPAC name of trihexyl(methyl)azanium iodide (CID 87252050) is trihexyl(methyl)azanium iodide.
What is the SMILES notation for trihexyl(methyl)azanium iodide?
The canonical SMILES for trihexyl(methyl)azanium iodide is CCCCCC[N+](C)(CCCCCC)CCCCCC.[I-].
What is the InChIKey of trihexyl(methyl)azanium iodide?
The InChIKey is VDBXZRFWNFJHFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.HI/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;/h5-19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trihexyl(methyl)azanium iodide?
trihexyl(methyl)azanium iodide has a molecular weight of 411.46 g/mol, XLogP of 3.18, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl(methyl)azanium iodide is sourced from PubChem (CID 87252050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).