2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium

C29H51F9N8O9S3+4 — CID 173474418

IUPAC2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium
SMILESCCCCc1[nH]cc[n+]1C.CCc1[nH]cc[n+]1C.CCc1[nH]cc[n+]1C.Cc1n(C)cc[n+]1C.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H14N2.C6H11N2.2C6H10N2.3CHF3O3S/c1-3-4-5-8-9-6-7-10(8)2;1-6-7(2)4-5-8(6)3;2*1-3-6-7-4-5-8(6)2;3*2-1(3,4)8(5,6)7/h6-7H,3-5H2,1-2H3;4-5H,1-3H3;2*4-5H,3H2,1-2H3;3*(H,5,6,7)/q;+1;;;;;/p+3
InChIKeyVQKIIZGRUMBUJE-UHFFFAOYSA-Q
MW922.96 g/mol
LogP3.33
Rot. Bonds5

About 2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium

2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium (PubChem CID 173474418) has the molecular formula C29H51F9N8O9S3+4 and a molecular weight of 922.96 g/mol. Its IUPAC name is 2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium.

Molecular Properties

Compound Name2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium
PubChem CID173474418
Molecular FormulaC29H51F9N8O9S3+4
Molecular Weight922.96 g/mol
Exact Mass922.28
IUPAC Name2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium
SMILESCCCCc1[nH]cc[n+]1C.CCc1[nH]cc[n+]1C.CCc1[nH]cc[n+]1C.Cc1n(C)cc[n+]1C.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H14N2.C6H11N2.2C6H10N2.3CHF3O3S/c1-3-4-5-8-9-6-7-10(8)2;1-6-7(2)4-5-8(6)3;2*1-3-6-7-4-5-8(6)2;3*2-1(3,4)8(5,6)7/h6-7H,3-5H2,1-2H3;4-5H,1-3H3;2*4-5H,3H2,1-2H3;3*(H,5,6,7)/q;+1;;;;;/p+3
InChIKeyVQKIIZGRUMBUJE-UHFFFAOYSA-Q
XLogP3.33
TPSA230.93 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.96
LogP ≤ 53.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
bis(trifluoromethylsulfonyl)azanide;2-ethyl-3-methyl-1H-imidazol-3-ium
CID 23118338
2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68840967
bis(trifluoromethylsulfonyl)azanide;1,2,3-trimethylimidazol-1-ium
CID 141479881
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
CID 87261916
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
CID 157262025
CID 90333372
CID 90333372
2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23144966
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
1,2,3-trimethylimidazol-1-ium
CID 158300454
2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate
CID 67113877

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium?
The IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium (CID 173474418) is 2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium.
What is the SMILES notation for 2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium?
The canonical SMILES for 2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium is CCCCc1[nH]cc[n+]1C.CCc1[nH]cc[n+]1C.CCc1[nH]cc[n+]1C.Cc1n(C)cc[n+]1C.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium?
The InChIKey is VQKIIZGRUMBUJE-UHFFFAOYSA-Q. The full InChI is InChI=1S/C8H14N2.C6H11N2.2C6H10N2.3CHF3O3S/c1-3-4-5-8-9-6-7-10(8)2;1-6-7(2)4-5-8(6)3;2*1-3-6-7-4-5-8(6)2;3*2-1(3,4)8(5,6)7/h6-7H,3-5H2,1-2H3;4-5H,1-3H3;2*4-5H,3H2,1-2H3;3*(H,5,6,7)/q;+1;;;;;/p+3.
What are the key properties of 2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium?
2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium has a molecular weight of 922.96 g/mol, XLogP of 3.33, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium is sourced from PubChem (CID 173474418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).