1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide

C8H13AlCl6N2 — CID 90169358

IUPAC1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide
SMILESCCCCn1c[n+](C)c(Cl)c1Cl.Cl[Al-](Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl2N2.Al.4ClH/c1-3-4-5-12-6-11(2)7(9)8(12)10;;;;;/h6H,3-5H2,1-2H3;;4*1H/q+1;+3;;;;/p-4
InChIKeyOUXTZQVKRUDQDX-UHFFFAOYSA-J
MW376.91 g/mol
LogP4.80
Rot. Bonds3

About 1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide

1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide (PubChem CID 90169358) has the molecular formula C8H13AlCl6N2 and a molecular weight of 376.91 g/mol. Its IUPAC name is 1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide.

Molecular Properties

Compound Name1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide
PubChem CID90169358
Molecular FormulaC8H13AlCl6N2
Molecular Weight376.91 g/mol
Exact Mass373.90
IUPAC Name1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide
SMILESCCCCn1c[n+](C)c(Cl)c1Cl.Cl[Al-](Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl2N2.Al.4ClH/c1-3-4-5-12-6-11(2)7(9)8(12)10;;;;;/h6H,3-5H2,1-2H3;;4*1H/q+1;+3;;;;/p-4
InChIKeyOUXTZQVKRUDQDX-UHFFFAOYSA-J
XLogP4.80
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichloro-1-hexyl-3-methylimidazol-3-ium iodide
CID 87575463
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11215194
4-butyl-3-chloro-1,2,4-triazole
CID 63383815
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
(1-butyl-3-methylimidazol-3-ium-2-yl)methanol chloride
CID 121467547
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-butyl-3-methylimidazol-3-ium-2-carboxylic acid
CID 11954670
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
1-butyl-2-methylpyrrole
CID 66974034

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide?
The IUPAC name of 1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide (CID 90169358) is 1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide.
What is the SMILES notation for 1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide?
The canonical SMILES for 1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide is CCCCn1c[n+](C)c(Cl)c1Cl.Cl[Al-](Cl)(Cl)Cl.
What is the InChIKey of 1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide?
The InChIKey is OUXTZQVKRUDQDX-UHFFFAOYSA-J. The full InChI is InChI=1S/C8H13Cl2N2.Al.4ClH/c1-3-4-5-12-6-11(2)7(9)8(12)10;;;;;/h6H,3-5H2,1-2H3;;4*1H/q+1;+3;;;;/p-4.
What are the key properties of 1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide?
1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide has a molecular weight of 376.91 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,5-dichloro-3-methylimidazol-3-ium;tetrachloroalumanuide is sourced from PubChem (CID 90169358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).