tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide

C80H166I2N2 — CID 22461608

IUPACtridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide
SMILESCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCC(CCCC)[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[I-].[I-]
InChIInChI=1S/C80H166N2.2HI/c1-8-15-22-28-34-40-46-52-58-64-73-81(74-65-59-53-47-41-35-29-23-16-9-2,75-66-60-54-48-42-36-30-24-17-10-3)76-70-72-80(71-21-14-7)82(77-67-61-55-49-43-37-31-25-18-11-4,78-68-62-56-50-44-38-32-26-19-12-5)79-69-63-57-51-45-39-33-27-20-13-6;;/h80H,8-79H2,1-7H3;2*1H/q+2;;/p-2
InChIKeyUKMKRVZCWUUILA-UHFFFAOYSA-L
MW1410.03 g/mol
LogP22.49
Rot. Bonds74

About tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide

tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide (PubChem CID 22461608) has the molecular formula C80H166I2N2 and a molecular weight of 1410.03 g/mol. Its IUPAC name is tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide.

Molecular Properties

Compound Nametridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide
PubChem CID22461608
Molecular FormulaC80H166I2N2
Molecular Weight1410.03 g/mol
Exact Mass1409.11
IUPAC Nametridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide
SMILESCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCC(CCCC)[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[I-].[I-]
InChIInChI=1S/C80H166N2.2HI/c1-8-15-22-28-34-40-46-52-58-64-73-81(74-65-59-53-47-41-35-29-23-16-9-2,75-66-60-54-48-42-36-30-24-17-10-3)76-70-72-80(71-21-14-7)82(77-67-61-55-49-43-37-31-25-18-11-4,78-68-62-56-50-44-38-32-26-19-12-5)79-69-63-57-51-45-39-33-27-20-13-6;;/h80H,8-79H2,1-7H3;2*1H/q+2;;/p-2
InChIKeyUKMKRVZCWUUILA-UHFFFAOYSA-L
XLogP22.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds74
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001410.03
LogP ≤ 522.49
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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Frequently Asked Questions

What is the IUPAC name of tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide?
The IUPAC name of tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide (CID 22461608) is tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide.
What is the SMILES notation for tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide?
The canonical SMILES for tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide is CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCC(CCCC)[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[I-].[I-].
What is the InChIKey of tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide?
The InChIKey is UKMKRVZCWUUILA-UHFFFAOYSA-L. The full InChI is InChI=1S/C80H166N2.2HI/c1-8-15-22-28-34-40-46-52-58-64-73-81(74-65-59-53-47-41-35-29-23-16-9-2,75-66-60-54-48-42-36-30-24-17-10-3)76-70-72-80(71-21-14-7)82(77-67-61-55-49-43-37-31-25-18-11-4,78-68-62-56-50-44-38-32-26-19-12-5)79-69-63-57-51-45-39-33-27-20-13-6;;/h80H,8-79H2,1-7H3;2*1H/q+2;;/p-2.
What are the key properties of tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide?
tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide has a molecular weight of 1410.03 g/mol, XLogP of 22.49, 74 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide is sourced from PubChem (CID 22461608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).