tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide

C30H68N2O2 — CID 15376281

IUPACtributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
SMILESCCCC[N+](CCCC)(CCCC)CCCCCC[N+](CCCC)(CCCC)CCCC.[OH-].[OH-]
InChIInChI=1S/C30H66N2.2H2O/c1-7-13-23-31(24-14-8-2,25-15-9-3)29-21-19-20-22-30-32(26-16-10-4,27-17-11-5)28-18-12-6;;/h7-30H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyALYGOOWRCDZDTJ-UHFFFAOYSA-L
MW488.89 g/mol
LogP8.63
Rot. Bonds25

About tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide

tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide (PubChem CID 15376281) has the molecular formula C30H68N2O2 and a molecular weight of 488.89 g/mol. Its IUPAC name is tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide.

Molecular Properties

Compound Nametributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
PubChem CID15376281
Molecular FormulaC30H68N2O2
Molecular Weight488.89 g/mol
Exact Mass488.53
IUPAC Nametributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
SMILESCCCC[N+](CCCC)(CCCC)CCCCCC[N+](CCCC)(CCCC)CCCC.[OH-].[OH-]
InChIInChI=1S/C30H66N2.2H2O/c1-7-13-23-31(24-14-8-2,25-15-9-3)29-21-19-20-22-30-32(26-16-10-4,27-17-11-5)28-18-12-6;;/h7-30H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyALYGOOWRCDZDTJ-UHFFFAOYSA-L
XLogP8.63
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.89
LogP ≤ 58.63
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

tributyl(hexadecyl)azanium
CID 3083031
dibutyl(diheptyl)azanium
CID 87534229
tributyl(heptyl)azanium
CID 5003685
tetraoctylazanium hydroxide
CID 10994503
tributyl(triacontyl)azanium
CID 153322884
bis(tetrahexylazanium);chloride;hydroxide
CID 177250603
tributyl(dodecyl)azanium bromide
CID 19858509
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
dibutyl(dihexadecyl)azanium chloride
CID 87778770
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(octacosyl)azanium bromide
CID 153322850
dodecane;tetrabutylazanium
CID 173225937

Frequently Asked Questions

What is the IUPAC name of tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide?
The IUPAC name of tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide (CID 15376281) is tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide.
What is the SMILES notation for tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide?
The canonical SMILES for tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide is CCCC[N+](CCCC)(CCCC)CCCCCC[N+](CCCC)(CCCC)CCCC.[OH-].[OH-].
What is the InChIKey of tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide?
The InChIKey is ALYGOOWRCDZDTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H66N2.2H2O/c1-7-13-23-31(24-14-8-2,25-15-9-3)29-21-19-20-22-30-32(26-16-10-4,27-17-11-5)28-18-12-6;;/h7-30H2,1-6H3;2*1H2/q+2;;/p-2.
What are the key properties of tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide?
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide has a molecular weight of 488.89 g/mol, XLogP of 8.63, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide is sourced from PubChem (CID 15376281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).