trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium

C60H126N2+2 — CID 11491432

IUPACtrioctyl-[12-(trioctylazaniumyl)dodecyl]azanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C60H126N2/c1-7-13-19-25-37-45-53-61(54-46-38-26-20-14-8-2,55-47-39-27-21-15-9-3)59-51-43-35-33-31-32-34-36-44-52-60-62(56-48-40-28-22-16-10-4,57-49-41-29-23-17-11-5)58-50-42-30-24-18-12-6/h7-60H2,1-6H3/q+2
InChIKeyGAGRXHWFIRZUOI-UHFFFAOYSA-N
MW875.68 g/mol
LogP20.68
Rot. Bonds55

About trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium

trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium (PubChem CID 11491432) has the molecular formula C60H126N2+2 and a molecular weight of 875.68 g/mol. Its IUPAC name is trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium.

Molecular Properties

Compound Nametrioctyl-[12-(trioctylazaniumyl)dodecyl]azanium
PubChem CID11491432
Molecular FormulaC60H126N2+2
Molecular Weight875.68 g/mol
Exact Mass874.99
IUPAC Nametrioctyl-[12-(trioctylazaniumyl)dodecyl]azanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C60H126N2/c1-7-13-19-25-37-45-53-61(54-46-38-26-20-14-8-2,55-47-39-27-21-15-9-3)59-51-43-35-33-31-32-34-36-44-52-60-62(56-48-40-28-22-16-10-4,57-49-41-29-23-17-11-5)58-50-42-30-24-18-12-6/h7-60H2,1-6H3/q+2
InChIKeyGAGRXHWFIRZUOI-UHFFFAOYSA-N
XLogP20.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds55
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.68
LogP ≤ 520.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium?
The IUPAC name of trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium (CID 11491432) is trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium.
What is the SMILES notation for trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium?
The canonical SMILES for trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium?
The InChIKey is GAGRXHWFIRZUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H126N2/c1-7-13-19-25-37-45-53-61(54-46-38-26-20-14-8-2,55-47-39-27-21-15-9-3)59-51-43-35-33-31-32-34-36-44-52-60-62(56-48-40-28-22-16-10-4,57-49-41-29-23-17-11-5)58-50-42-30-24-18-12-6/h7-60H2,1-6H3/q+2.
What are the key properties of trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium?
trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium has a molecular weight of 875.68 g/mol, XLogP of 20.68, 55 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl-[12-(trioctylazaniumyl)dodecyl]azanium is sourced from PubChem (CID 11491432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).