bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride

C18H34Cl2N4 — CID 141338372

IUPACbis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
SMILESCCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.[Cl-].[Cl-]
InChIInChI=1S/2C9H17N2.2ClH/c2*1-4-5-6-11-8-7-10(3)9(11)2;;/h2*7-8H,4-6H2,1-3H3;2*1H/q2*+1;;/p-2
InChIKeyWHHDTKAYFJEYFV-UHFFFAOYSA-L
MW377.40 g/mol
LogP-3.15
Rot. Bonds6

About bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride

bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride (PubChem CID 141338372) has the molecular formula C18H34Cl2N4 and a molecular weight of 377.40 g/mol. Its IUPAC name is bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride.

Molecular Properties

Compound Namebis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
PubChem CID141338372
Molecular FormulaC18H34Cl2N4
Molecular Weight377.40 g/mol
Exact Mass376.22
IUPAC Namebis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
SMILESCCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.[Cl-].[Cl-]
InChIInChI=1S/2C9H17N2.2ClH/c2*1-4-5-6-11-8-7-10(3)9(11)2;;/h2*7-8H,4-6H2,1-3H3;2*1H/q2*+1;;/p-2
InChIKeyWHHDTKAYFJEYFV-UHFFFAOYSA-L
XLogP-3.15
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 5-3.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium
CID 162092201
1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium
CID 102311499
1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate
CID 173015373
1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane
CID 167565507

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride?
The IUPAC name of bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride (CID 141338372) is bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride.
What is the SMILES notation for bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride?
The canonical SMILES for bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride is CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](C)c1C.[Cl-].[Cl-].
What is the InChIKey of bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride?
The InChIKey is WHHDTKAYFJEYFV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H17N2.2ClH/c2*1-4-5-6-11-8-7-10(3)9(11)2;;/h2*7-8H,4-6H2,1-3H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride?
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride has a molecular weight of 377.40 g/mol, XLogP of -3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride is sourced from PubChem (CID 141338372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).