tris(1-decylpyridin-1-ium);tribromide

C45H78Br3N3 — CID 174755610

IUPACtris(1-decylpyridin-1-ium);tribromide
SMILESCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCC[n+]1ccccc1.CCCCCCCCCC[n+]1ccccc1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C15H26N.3BrH/c3*1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;;;/h3*9,11-12,14-15H,2-8,10,13H2,1H3;3*1H/q3*+1;;;/p-3
InChIKeyOMWKDHVUSVLSQO-UHFFFAOYSA-K
MW900.85 g/mol
LogP3.36
Rot. Bonds27

About tris(1-decylpyridin-1-ium);tribromide

tris(1-decylpyridin-1-ium);tribromide (PubChem CID 174755610) has the molecular formula C45H78Br3N3 and a molecular weight of 900.85 g/mol. Its IUPAC name is tris(1-decylpyridin-1-ium);tribromide.

Molecular Properties

Compound Nametris(1-decylpyridin-1-ium);tribromide
PubChem CID174755610
Molecular FormulaC45H78Br3N3
Molecular Weight900.85 g/mol
Exact Mass897.37
IUPAC Nametris(1-decylpyridin-1-ium);tribromide
SMILESCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCC[n+]1ccccc1.CCCCCCCCCC[n+]1ccccc1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C15H26N.3BrH/c3*1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;;;/h3*9,11-12,14-15H,2-8,10,13H2,1H3;3*1H/q3*+1;;;/p-3
InChIKeyOMWKDHVUSVLSQO-UHFFFAOYSA-K
XLogP3.36
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500900.85
LogP ≤ 53.36
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_1', 'substructure': 'N/A'}

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Related Compounds

bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
azane;1-tetradecylpyridin-1-ium;bromide;hydrobromide
CID 175324484
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127
1-dodecylpyridin-1-ium;iodide;dihydroiodide
CID 173462449
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866

Frequently Asked Questions

What is the IUPAC name of tris(1-decylpyridin-1-ium);tribromide?
The IUPAC name of tris(1-decylpyridin-1-ium);tribromide (CID 174755610) is tris(1-decylpyridin-1-ium);tribromide.
What is the SMILES notation for tris(1-decylpyridin-1-ium);tribromide?
The canonical SMILES for tris(1-decylpyridin-1-ium);tribromide is CCCCCCCCCC[n+]1ccccc1.CCCCCCCCCC[n+]1ccccc1.CCCCCCCCCC[n+]1ccccc1.[Br-].[Br-].[Br-].
What is the InChIKey of tris(1-decylpyridin-1-ium);tribromide?
The InChIKey is OMWKDHVUSVLSQO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C15H26N.3BrH/c3*1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;;;/h3*9,11-12,14-15H,2-8,10,13H2,1H3;3*1H/q3*+1;;;/p-3.
What are the key properties of tris(1-decylpyridin-1-ium);tribromide?
tris(1-decylpyridin-1-ium);tribromide has a molecular weight of 900.85 g/mol, XLogP of 3.36, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-decylpyridin-1-ium);tribromide is sourced from PubChem (CID 174755610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).