dicyclohexyl(octyl)azanium iodide

C20H40IN — CID 17387533

IUPACdicyclohexyl(octyl)azanium iodide
SMILESCCCCCCCC[NH+](C1CCCCC1)C1CCCCC1.[I-]
InChIInChI=1S/C20H39N.HI/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20;/h19-20H,2-18H2,1H3;1H
InChIKeyXCYNSAIVRIGXMO-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.90
Rot. Bonds9

About dicyclohexyl(octyl)azanium iodide

dicyclohexyl(octyl)azanium iodide (PubChem CID 17387533) has the molecular formula C20H40IN and a molecular weight of 421.45 g/mol. Its IUPAC name is dicyclohexyl(octyl)azanium iodide.

Molecular Properties

Compound Namedicyclohexyl(octyl)azanium iodide
PubChem CID17387533
Molecular FormulaC20H40IN
Molecular Weight421.45 g/mol
Exact Mass421.22
IUPAC Namedicyclohexyl(octyl)azanium iodide
SMILESCCCCCCCC[NH+](C1CCCCC1)C1CCCCC1.[I-]
InChIInChI=1S/C20H39N.HI/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20;/h19-20H,2-18H2,1H3;1H
InChIKeyXCYNSAIVRIGXMO-UHFFFAOYSA-N
XLogP1.90
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.90
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

tridodecylazanium iodide
CID 23216258
cyclopropane;octadecane
CID 174865519
cyclopropane;icosane
CID 162221728
ethane;tris(methylcyclohexane);octane
CID 142912940
cis-(1R,2S)-1,2-dimethylcyclohexane;heptane
CID 142453951
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclopentane;hexane;propane
CID 173273683
dicyclohexyl(tetradec-1-ynyl)phosphane
CID 102108656
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
butan-2-ylcyclohexane;heptane
CID 143477095

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl(octyl)azanium iodide?
The IUPAC name of dicyclohexyl(octyl)azanium iodide (CID 17387533) is dicyclohexyl(octyl)azanium iodide.
What is the SMILES notation for dicyclohexyl(octyl)azanium iodide?
The canonical SMILES for dicyclohexyl(octyl)azanium iodide is CCCCCCCC[NH+](C1CCCCC1)C1CCCCC1.[I-].
What is the InChIKey of dicyclohexyl(octyl)azanium iodide?
The InChIKey is XCYNSAIVRIGXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N.HI/c1-2-3-4-5-6-13-18-21(19-14-9-7-10-15-19)20-16-11-8-12-17-20;/h19-20H,2-18H2,1H3;1H.
What are the key properties of dicyclohexyl(octyl)azanium iodide?
dicyclohexyl(octyl)azanium iodide has a molecular weight of 421.45 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(octyl)azanium iodide is sourced from PubChem (CID 17387533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).