ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride

C51H110Cl2N2 — CID 140521429

IUPACethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.CCCCCCCC[N+](CC)(CCCCCCCC)CCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C26H56N.C25H54N.2ClH/c1-5-9-12-15-18-21-24-27(8-4,25-22-19-16-13-10-6-2)26-23-20-17-14-11-7-3;1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;;/h5-26H2,1-4H3;5-25H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyHDPOYWFHQBCOFJ-UHFFFAOYSA-L
MW822.36 g/mol
LogP11.43
Rot. Bonds43

About ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride

ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride (PubChem CID 140521429) has the molecular formula C51H110Cl2N2 and a molecular weight of 822.36 g/mol. Its IUPAC name is ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride.

Molecular Properties

Compound Nameethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride
PubChem CID140521429
Molecular FormulaC51H110Cl2N2
Molecular Weight822.36 g/mol
Exact Mass820.80
IUPAC Nameethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.CCCCCCCC[N+](CC)(CCCCCCCC)CCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C26H56N.C25H54N.2ClH/c1-5-9-12-15-18-21-24-27(8-4,25-22-19-16-13-10-6-2)26-23-20-17-14-11-7-3;1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;;/h5-26H2,1-4H3;5-25H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyHDPOYWFHQBCOFJ-UHFFFAOYSA-L
XLogP11.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.36
LogP ≤ 511.43
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

ethyl(trihexadecyl)azanium chloride
CID 19896250
didecyl-ethyl-octylazanium
CID 172694602
ethyl-methyl-di(undecyl)azanium
CID 156729684
triethyl(tetradecyl)azanium chloride
CID 15664048
triethyl(icosyl)azanium chloride
CID 141198165
docosyl(triethyl)azanium chloride
CID 42638705
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
docosyl-diethyl-methylazanium chloride
CID 87975854
triethyl(tetradecyl)azanium
CID 28911

Frequently Asked Questions

What is the IUPAC name of ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride?
The IUPAC name of ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride (CID 140521429) is ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride.
What is the SMILES notation for ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride?
The canonical SMILES for ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.CCCCCCCC[N+](CC)(CCCCCCCC)CCCCCCCC.[Cl-].[Cl-].
What is the InChIKey of ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride?
The InChIKey is HDPOYWFHQBCOFJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H56N.C25H54N.2ClH/c1-5-9-12-15-18-21-24-27(8-4,25-22-19-16-13-10-6-2)26-23-20-17-14-11-7-3;1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;;/h5-26H2,1-4H3;5-25H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride?
ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride has a molecular weight of 822.36 g/mol, XLogP of 11.43, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(trioctyl)azanium;methyl(trioctyl)azanium;dichloride is sourced from PubChem (CID 140521429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).