1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride

C18H31ClF4N4O3S — CID 158562167

IUPAC1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride
SMILESCCCC[NH+]1C=CN=C1C.CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F.[Cl-]
InChIInChI=1S/C8H14N2.C8H15N2.C2H2F4O3S.ClH/c1-3-4-6-10-7-5-9-8(10)2;1-3-4-5-10-7-6-9(2)8-10;3-1(4)2(5,6)10(7,8)9;/h5,7H,3-4,6H2,1-2H3;6-8H,3-5H2,1-2H3;1H,(H,7,8,9);1H/q;+1;;/p-1
InChIKeyHRABXSJZRHOOMW-UHFFFAOYSA-M
MW494.98 g/mol
LogP-0.92
Rot. Bonds8

About 1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride

1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride (PubChem CID 158562167) has the molecular formula C18H31ClF4N4O3S and a molecular weight of 494.98 g/mol. Its IUPAC name is 1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride.

Molecular Properties

Compound Name1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride
PubChem CID158562167
Molecular FormulaC18H31ClF4N4O3S
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Name1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride
SMILESCCCC[NH+]1C=CN=C1C.CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F.[Cl-]
InChIInChI=1S/C8H14N2.C8H15N2.C2H2F4O3S.ClH/c1-3-4-6-10-7-5-9-8(10)2;1-3-4-5-10-7-6-9(2)8-10;3-1(4)2(5,6)10(7,8)9;/h5,7H,3-4,6H2,1-2H3;6-8H,3-5H2,1-2H3;1H,(H,7,8,9);1H/q;+1;;/p-1
InChIKeyHRABXSJZRHOOMW-UHFFFAOYSA-M
XLogP-0.92
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride?
The IUPAC name of 1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride (CID 158562167) is 1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride.
What is the SMILES notation for 1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride?
The canonical SMILES for 1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride is CCCC[NH+]1C=CN=C1C.CCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)C(F)F.[Cl-].
What is the InChIKey of 1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride?
The InChIKey is HRABXSJZRHOOMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14N2.C8H15N2.C2H2F4O3S.ClH/c1-3-4-6-10-7-5-9-8(10)2;1-3-4-5-10-7-6-9(2)8-10;3-1(4)2(5,6)10(7,8)9;/h5,7H,3-4,6H2,1-2H3;6-8H,3-5H2,1-2H3;1H,(H,7,8,9);1H/q;+1;;/p-1.
What are the key properties of 1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride?
1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride has a molecular weight of 494.98 g/mol, XLogP of -0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-1H-imidazol-1-ium;1-butyl-3-methylimidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate;chloride is sourced from PubChem (CID 158562167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).