1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium

C20H38N4+2 — CID 162092201

IUPAC1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium
SMILESCCCCn1cc[n+](C)c1C.CCCCn1cc[n+](CCCC)c1
InChIInChI=1S/C11H21N2.C9H17N2/c1-3-5-7-12-9-10-13(11-12)8-6-4-2;1-4-5-6-11-8-7-10(3)9(11)2/h9-11H,3-8H2,1-2H3;7-8H,4-6H2,1-3H3/q2*+1
InChIKeyZDTOULNBHYOSJY-UHFFFAOYSA-N
MW334.55 g/mol
LogP3.80
Rot. Bonds9

About 1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium

1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium (PubChem CID 162092201) has the molecular formula C20H38N4+2 and a molecular weight of 334.55 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium.

Molecular Properties

Compound Name1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium
PubChem CID162092201
Molecular FormulaC20H38N4+2
Molecular Weight334.55 g/mol
Exact Mass334.31
IUPAC Name1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium
SMILESCCCCn1cc[n+](C)c1C.CCCCn1cc[n+](CCCC)c1
InChIInChI=1S/C11H21N2.C9H17N2/c1-3-5-7-12-9-10-13(11-12)8-6-4-2;1-4-5-6-11-8-7-10(3)9(11)2/h9-11H,3-8H2,1-2H3;7-8H,4-6H2,1-3H3/q2*+1
InChIKeyZDTOULNBHYOSJY-UHFFFAOYSA-N
XLogP3.80
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 53.80
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

bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane
CID 167565507
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-butyl-3-ethylimidazol-1-ium;1-ethyl-2,3-dimethylimidazol-3-ium;diisothiocyanate
CID 159228828
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium?
The IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium (CID 162092201) is 1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium.
What is the SMILES notation for 1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium?
The canonical SMILES for 1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium is CCCCn1cc[n+](C)c1C.CCCCn1cc[n+](CCCC)c1.
What is the InChIKey of 1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium?
The InChIKey is ZDTOULNBHYOSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2.C9H17N2/c1-3-5-7-12-9-10-13(11-12)8-6-4-2;1-4-5-6-11-8-7-10(3)9(11)2/h9-11H,3-8H2,1-2H3;7-8H,4-6H2,1-3H3/q2*+1.
What are the key properties of 1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium?
1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium has a molecular weight of 334.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium is sourced from PubChem (CID 162092201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).