tris(trihexyl(tetradecyl)azanium);tribromide

C96H204Br3N3 — CID 170566569

IUPACtris(trihexyl(tetradecyl)azanium);tribromide
SMILESCCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-].[Br-]
InChIInChI=1S/3C32H68N.3BrH/c3*1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;;;/h3*5-32H2,1-4H3;3*1H/q3*+1;;;/p-3
InChIKeyBRHLNGSELKIVPB-UHFFFAOYSA-K
MW1640.42 g/mol
LogP24.75
Rot. Bonds84

About tris(trihexyl(tetradecyl)azanium);tribromide

tris(trihexyl(tetradecyl)azanium);tribromide (PubChem CID 170566569) has the molecular formula C96H204Br3N3 and a molecular weight of 1640.42 g/mol. Its IUPAC name is tris(trihexyl(tetradecyl)azanium);tribromide.

Molecular Properties

Compound Nametris(trihexyl(tetradecyl)azanium);tribromide
PubChem CID170566569
Molecular FormulaC96H204Br3N3
Molecular Weight1640.42 g/mol
Exact Mass1636.36
IUPAC Nametris(trihexyl(tetradecyl)azanium);tribromide
SMILESCCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-].[Br-]
InChIInChI=1S/3C32H68N.3BrH/c3*1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;;;/h3*5-32H2,1-4H3;3*1H/q3*+1;;;/p-3
InChIKeyBRHLNGSELKIVPB-UHFFFAOYSA-K
XLogP24.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds84
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001640.42
LogP ≤ 524.75
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

dodecyl(tripentyl)azanium bromide
CID 87778568
bis(tetrahexylazanium) dibromide
CID 172733751
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
tributyl(dodecyl)azanium bromide
CID 19858509
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(octacosyl)azanium bromide
CID 153322850
heptadecyl-tri(tetradecyl)azanium
CID 87809413
octyl-tri(pentadecyl)azanium
CID 87809127
tri(heptadecyl)-octylazanium
CID 87809516
pentyl-tri(tridecyl)azanium
CID 87897500
dodecyl(triheptyl)azanium
CID 12049151
decyl-tri(undecyl)azanium
CID 87810629

Frequently Asked Questions

What is the IUPAC name of tris(trihexyl(tetradecyl)azanium);tribromide?
The IUPAC name of tris(trihexyl(tetradecyl)azanium);tribromide (CID 170566569) is tris(trihexyl(tetradecyl)azanium);tribromide.
What is the SMILES notation for tris(trihexyl(tetradecyl)azanium);tribromide?
The canonical SMILES for tris(trihexyl(tetradecyl)azanium);tribromide is CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-].[Br-].[Br-].
What is the InChIKey of tris(trihexyl(tetradecyl)azanium);tribromide?
The InChIKey is BRHLNGSELKIVPB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C32H68N.3BrH/c3*1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;;;/h3*5-32H2,1-4H3;3*1H/q3*+1;;;/p-3.
What are the key properties of tris(trihexyl(tetradecyl)azanium);tribromide?
tris(trihexyl(tetradecyl)azanium);tribromide has a molecular weight of 1640.42 g/mol, XLogP of 24.75, 84 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(trihexyl(tetradecyl)azanium);tribromide is sourced from PubChem (CID 170566569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).