dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium

C40H86N2+2 — CID 102081750

IUPACdodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
SMILESCCCCCCCCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCCCCCCCC
InChIInChI=1S/C40H86N2/c1-7-13-15-17-19-21-23-25-29-33-37-41(9-3,10-4)39-35-31-27-28-32-36-40-42(11-5,12-6)38-34-30-26-24-22-20-18-16-14-8-2/h7-40H2,1-6H3/q+2
InChIKeyBRPPALAYFHVXRC-UHFFFAOYSA-N
MW595.14 g/mol
LogP12.88
Rot. Bonds35

About dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium

dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium (PubChem CID 102081750) has the molecular formula C40H86N2+2 and a molecular weight of 595.14 g/mol. Its IUPAC name is dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium.

Molecular Properties

Compound Namedodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
PubChem CID102081750
Molecular FormulaC40H86N2+2
Molecular Weight595.14 g/mol
Exact Mass594.68
IUPAC Namedodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
SMILESCCCCCCCCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCCCCCCCC
InChIInChI=1S/C40H86N2/c1-7-13-15-17-19-21-23-25-29-33-37-41(9-3,10-4)39-35-31-27-28-32-36-40-42(11-5,12-6)38-34-30-26-24-22-20-18-16-14-8-2/h7-40H2,1-6H3/q+2
InChIKeyBRPPALAYFHVXRC-UHFFFAOYSA-N
XLogP12.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.14
LogP ≤ 512.88
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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Related Compounds

diethyl-di(pentadecyl)azanium
CID 14009104
diethyl-di(icosyl)azanium
CID 14009114
diethyl-heptyl-octylazanium bromide
CID 88763250
diethyl(dioctyl)azanium fluoride
CID 19602103
didodecyl(diethyl)azanium hydroxide
CID 87834319
diethyl(dipentyl)azanium bromide
CID 87777355
triethyl(tetradecyl)azanium
CID 28911
didecyl-ethyl-octylazanium
CID 172694602
triethyl(tetradecyl)azanium chloride
CID 15664048
triethyl(hexadecyl)azanium iodide
CID 18466277
triethyl(tetracosyl)azanium bromide
CID 153322859
docosyl(triethyl)azanium chloride
CID 42638705

Frequently Asked Questions

What is the IUPAC name of dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium?
The IUPAC name of dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium (CID 102081750) is dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium.
What is the SMILES notation for dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium?
The canonical SMILES for dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium is CCCCCCCCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium?
The InChIKey is BRPPALAYFHVXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H86N2/c1-7-13-15-17-19-21-23-25-29-33-37-41(9-3,10-4)39-35-31-27-28-32-36-40-42(11-5,12-6)38-34-30-26-24-22-20-18-16-14-8-2/h7-40H2,1-6H3/q+2.
What are the key properties of dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium?
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium has a molecular weight of 595.14 g/mol, XLogP of 12.88, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium is sourced from PubChem (CID 102081750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).