tris(1-butyl-3-methylimidazol-3-ium);tribromide

C24H45Br3N6 — CID 56923594

IUPACtris(1-butyl-3-methylimidazol-3-ium);tribromide
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C8H15N2.3BrH/c3*1-3-4-5-10-7-6-9(2)8-10;;;/h3*6-8H,3-5H2,1-2H3;3*1H/q3*+1;;;/p-3
InChIKeyZIGVKCBNILIOBD-UHFFFAOYSA-K
MW657.38 g/mol
LogP-5.65
Rot. Bonds9

About tris(1-butyl-3-methylimidazol-3-ium);tribromide

tris(1-butyl-3-methylimidazol-3-ium);tribromide (PubChem CID 56923594) has the molecular formula C24H45Br3N6 and a molecular weight of 657.38 g/mol. Its IUPAC name is tris(1-butyl-3-methylimidazol-3-ium);tribromide.

Molecular Properties

Compound Nametris(1-butyl-3-methylimidazol-3-ium);tribromide
PubChem CID56923594
Molecular FormulaC24H45Br3N6
Molecular Weight657.38 g/mol
Exact Mass654.13
IUPAC Nametris(1-butyl-3-methylimidazol-3-ium);tribromide
SMILESCCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.[Br-].[Br-].[Br-]
InChIInChI=1S/3C8H15N2.3BrH/c3*1-3-4-5-10-7-6-9(2)8-10;;;/h3*6-8H,3-5H2,1-2H3;3*1H/q3*+1;;;/p-3
InChIKeyZIGVKCBNILIOBD-UHFFFAOYSA-K
XLogP-5.65
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.38
LogP ≤ 5-5.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1-butyl-3-methylimidazol-3-ium);tribromide?
The IUPAC name of tris(1-butyl-3-methylimidazol-3-ium);tribromide (CID 56923594) is tris(1-butyl-3-methylimidazol-3-ium);tribromide.
What is the SMILES notation for tris(1-butyl-3-methylimidazol-3-ium);tribromide?
The canonical SMILES for tris(1-butyl-3-methylimidazol-3-ium);tribromide is CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.CCCCn1cc[n+](C)c1.[Br-].[Br-].[Br-].
What is the InChIKey of tris(1-butyl-3-methylimidazol-3-ium);tribromide?
The InChIKey is ZIGVKCBNILIOBD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H15N2.3BrH/c3*1-3-4-5-10-7-6-9(2)8-10;;;/h3*6-8H,3-5H2,1-2H3;3*1H/q3*+1;;;/p-3.
What are the key properties of tris(1-butyl-3-methylimidazol-3-ium);tribromide?
tris(1-butyl-3-methylimidazol-3-ium);tribromide has a molecular weight of 657.38 g/mol, XLogP of -5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-butyl-3-methylimidazol-3-ium);tribromide is sourced from PubChem (CID 56923594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).