1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium

C20H30F6N4O4S2+2 — CID 157252542

IUPAC1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium
SMILESC=Cn1cc[n+](CCCC)c1.CCCCCn1c(S(=O)(=O)C(F)(F)F)c[n+](C)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H15F6N2O4S2.C9H15N2/c1-3-4-5-6-19-8(24(20,21)10(12,13)14)7-18(2)9(19)25(22,23)11(15,16)17;1-3-5-6-11-8-7-10(4-2)9-11/h7H,3-6H2,1-2H3;4,7-9H,2-3,5-6H2,1H3/q2*+1
InChIKeyAWMSRCDTGXSGKD-UHFFFAOYSA-N
MW568.61 g/mol
LogP3.77
Rot. Bonds10

About 1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium

1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium (PubChem CID 157252542) has the molecular formula C20H30F6N4O4S2+2 and a molecular weight of 568.61 g/mol. Its IUPAC name is 1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium.

Molecular Properties

Compound Name1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium
PubChem CID157252542
Molecular FormulaC20H30F6N4O4S2+2
Molecular Weight568.61 g/mol
Exact Mass568.16
IUPAC Name1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium
SMILESC=Cn1cc[n+](CCCC)c1.CCCCCn1c(S(=O)(=O)C(F)(F)F)c[n+](C)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H15F6N2O4S2.C9H15N2/c1-3-4-5-6-19-8(24(20,21)10(12,13)14)7-18(2)9(19)25(22,23)11(15,16)17;1-3-5-6-11-8-7-10(4-2)9-11/h7H,3-6H2,1-2H3;4,7-9H,2-3,5-6H2,1H3/q2*+1
InChIKeyAWMSRCDTGXSGKD-UHFFFAOYSA-N
XLogP3.77
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-3-methylimidazolium bis-trifluoromethanesulfonimide
CID 131725277
1-Butyl-3methylimidazolium bis(trifluoromethanesulfonate)
CID 139113917
1-Hexyl-3-methylimidazolium bis(trifluoromethanesulfonate)
CID 140112833
1,6-Bis(3-methylimidazolium-1-yl)hexane bis(trifluoromethylsulfonyl)amide
CID 162393325
1-Butyl-3-methylimidazolium 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide tetrafluoroborate
CID 129818852
1-Pentyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide 1-hexyl-3-ethylimidazolium
CID 129818863
1-Nonyl-3-methylimidazolium bis[(trifluoromethyl)sulfonyl]imide 1-octyl-3-methylimidazolium nonafluorobutanesulfonate
CID 129818923
1-Ethyl-3-methylimidazolium nonafluorobutanesulfonate 1-butyl-3-methylimidazolium
CID 129818943
Bis(1-methyl-3-tetradecylimidazol-1-ium);bis(trifluoromethanesulfonate)
CID 139124782
Bis(1-ethyl-3-methylimidazol-3-ium);bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 139194303
3-methyl-1-(4-(1-methyl-1H-imidazol-3-ium-3-yl)butyl)-1H-imidazol-3-ium bis(trifluoromethanesulfonate)
CID 139194927
1-Methylimidazole;1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)imidazol-1-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 87550103

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium?
The IUPAC name of 1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium (CID 157252542) is 1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium.
What is the SMILES notation for 1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium?
The canonical SMILES for 1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium is C=Cn1cc[n+](CCCC)c1.CCCCCn1c(S(=O)(=O)C(F)(F)F)c[n+](C)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium?
The InChIKey is AWMSRCDTGXSGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F6N2O4S2.C9H15N2/c1-3-4-5-6-19-8(24(20,21)10(12,13)14)7-18(2)9(19)25(22,23)11(15,16)17;1-3-5-6-11-8-7-10(4-2)9-11/h7H,3-6H2,1-2H3;4,7-9H,2-3,5-6H2,1H3/q2*+1.
What are the key properties of 1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium?
1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium has a molecular weight of 568.61 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethenylimidazol-1-ium;1-methyl-3-pentyl-2,4-bis(trifluoromethylsulfonyl)imidazol-1-ium is sourced from PubChem (CID 157252542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).