tris(octadecylazanium);tribromide

C54H120Br3N3 — CID 141071881

IUPACtris(octadecylazanium);tribromide
SMILESCCCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCCCCCCCCC[NH3+].[Br-].[Br-].[Br-]
InChIInChI=1S/3C18H39N.3BrH/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;;/h3*2-19H2,1H3;3*1H
InChIKeyBORNLXKNMIQBAN-UHFFFAOYSA-N
MW1051.29 g/mol
LogP7.48
Rot. Bonds48

About tris(octadecylazanium);tribromide

tris(octadecylazanium);tribromide (PubChem CID 141071881) has the molecular formula C54H120Br3N3 and a molecular weight of 1051.29 g/mol. Its IUPAC name is tris(octadecylazanium);tribromide.

Molecular Properties

Compound Nametris(octadecylazanium);tribromide
PubChem CID141071881
Molecular FormulaC54H120Br3N3
Molecular Weight1051.29 g/mol
Exact Mass1047.70
IUPAC Nametris(octadecylazanium);tribromide
SMILESCCCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCCCCCCCCC[NH3+].[Br-].[Br-].[Br-]
InChIInChI=1S/3C18H39N.3BrH/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;;/h3*2-19H2,1H3;3*1H
InChIKeyBORNLXKNMIQBAN-UHFFFAOYSA-N
XLogP7.48
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.29
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

undecylazanium bromide
CID 87480687
tetratriacontylazanium bromide
CID 141191350
dodecylazanium;bromide;hydrate
CID 139078665
dodecylazanium;hydrochloride
CID 22568612
tridecylazanium;chloride;hydrate
CID 139080710
dodecylazanium tetrafluoroborate
CID 141181929
triazanium;butylazanium;tetrabromide
CID 139693201
octylazanium;sulfate
CID 87714647
ethane;1-fluorohexane;hexylazanium
CID 145193616
octylazanium;carbonate
CID 141329834
hexylazanium;sulfate
CID 88757421
iminomethylideneazanide;bis(pentadecylazanium)
CID 156625536

Frequently Asked Questions

What is the IUPAC name of tris(octadecylazanium);tribromide?
The IUPAC name of tris(octadecylazanium);tribromide (CID 141071881) is tris(octadecylazanium);tribromide.
What is the SMILES notation for tris(octadecylazanium);tribromide?
The canonical SMILES for tris(octadecylazanium);tribromide is CCCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCCCCCCCCC[NH3+].[Br-].[Br-].[Br-].
What is the InChIKey of tris(octadecylazanium);tribromide?
The InChIKey is BORNLXKNMIQBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H39N.3BrH/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;;/h3*2-19H2,1H3;3*1H.
What are the key properties of tris(octadecylazanium);tribromide?
tris(octadecylazanium);tribromide has a molecular weight of 1051.29 g/mol, XLogP of 7.48, 48 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(octadecylazanium);tribromide is sourced from PubChem (CID 141071881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).