methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium

C36H78N2+2 — CID 19839253

IUPACmethyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CC[N+](C)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C36H78N2/c1-7-11-15-19-23-27-31-37(5,32-28-24-20-16-12-8-2)35-36-38(6,33-29-25-21-17-13-9-3)34-30-26-22-18-14-10-4/h7-36H2,1-6H3/q+2
InChIKeyPJMQSMORJLUURN-UHFFFAOYSA-N
MW539.03 g/mol
LogP11.32
Rot. Bonds31

About methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium

methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium (PubChem CID 19839253) has the molecular formula C36H78N2+2 and a molecular weight of 539.03 g/mol. Its IUPAC name is methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium.

Molecular Properties

Compound Namemethyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
PubChem CID19839253
Molecular FormulaC36H78N2+2
Molecular Weight539.03 g/mol
Exact Mass538.62
IUPAC Namemethyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CC[N+](C)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C36H78N2/c1-7-11-15-19-23-27-31-37(5,32-28-24-20-16-12-8-2)35-36-38(6,33-29-25-21-17-13-9-3)34-30-26-22-18-14-10-4/h7-36H2,1-6H3/q+2
InChIKeyPJMQSMORJLUURN-UHFFFAOYSA-N
XLogP11.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 511.32
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

heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl-tri(nonyl)azanium iodide
CID 88652767
triheptyl(methyl)azanium hydroxide
CID 87534234
trihexyl(methyl)azanium iodide
CID 87252050
methyl(trioctyl)azanium;hydrochloride
CID 174428259
azane;methyl-tri(tetradecyl)azanium
CID 172739350
methyl-tri(undecyl)azanium bromide
CID 15066122
azane;tridodecyl(methyl)azanium;hydrobromide
CID 175325392
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491

Frequently Asked Questions

What is the IUPAC name of methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium?
The IUPAC name of methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium (CID 19839253) is methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium.
What is the SMILES notation for methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium?
The canonical SMILES for methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium is CCCCCCCC[N+](C)(CCCCCCCC)CC[N+](C)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium?
The InChIKey is PJMQSMORJLUURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H78N2/c1-7-11-15-19-23-27-31-37(5,32-28-24-20-16-12-8-2)35-36-38(6,33-29-25-21-17-13-9-3)34-30-26-22-18-14-10-4/h7-36H2,1-6H3/q+2.
What are the key properties of methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium?
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium has a molecular weight of 539.03 g/mol, XLogP of 11.32, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium is sourced from PubChem (CID 19839253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).