ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide

C29H68N2O2 — CID 169001800

IUPACethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CC[N+](C)(C)C.[OH-].[OH-]
InChIInChI=1S/C24H52N.C5H14N.2H2O/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-5-6(2,3)4;;/h5-24H2,1-4H3;5H2,1-4H3;2*1H2/q2*+1;;/p-2
InChIKeyBJWREHLAQSROQJ-UHFFFAOYSA-L
MW476.88 g/mol
LogP8.48
Rot. Bonds21

About ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide

ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide (PubChem CID 169001800) has the molecular formula C29H68N2O2 and a molecular weight of 476.88 g/mol. Its IUPAC name is ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide.

Molecular Properties

Compound Nameethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide
PubChem CID169001800
Molecular FormulaC29H68N2O2
Molecular Weight476.88 g/mol
Exact Mass476.53
IUPAC Nameethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide
SMILESCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CC[N+](C)(C)C.[OH-].[OH-]
InChIInChI=1S/C24H52N.C5H14N.2H2O/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-5-6(2,3)4;;/h5-24H2,1-4H3;5H2,1-4H3;2*1H2/q2*+1;;/p-2
InChIKeyBJWREHLAQSROQJ-UHFFFAOYSA-L
XLogP8.48
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.88
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

tetraoctylazanium hydroxide
CID 10994503
didodecyl(diethyl)azanium hydroxide
CID 87834319
triethyl(octyl)azanium hydroxide
CID 23496315
bis(tetrahexylazanium);chloride;hydroxide
CID 177250603
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281
hexadecyl(trihexyl)azanium
CID 19021069
pentyl-tri(tridecyl)azanium
CID 87897500
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
hexyl(trioctadecyl)azanium
CID 87809933
octadecyl-tri(undecyl)azanium
CID 87811974

Frequently Asked Questions

What is the IUPAC name of ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide?
The IUPAC name of ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide (CID 169001800) is ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide.
What is the SMILES notation for ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide?
The canonical SMILES for ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide is CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CC[N+](C)(C)C.[OH-].[OH-].
What is the InChIKey of ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide?
The InChIKey is BJWREHLAQSROQJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H52N.C5H14N.2H2O/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-5-6(2,3)4;;/h5-24H2,1-4H3;5H2,1-4H3;2*1H2/q2*+1;;/p-2.
What are the key properties of ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide?
ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide has a molecular weight of 476.88 g/mol, XLogP of 8.48, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(trimethyl)azanium;tetrahexylazanium;dihydroxide is sourced from PubChem (CID 169001800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).