1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride

C18H31ClF4N4O3S — CID 173134391

IUPAC1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride
SMILESCCCCCn1ccnc1.CCCCn1cc[n+](C)c1.Cl.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C8H15N2.C8H14N2.C2H2F4O3S.ClH/c1-3-4-5-10-7-6-9(2)8-10;1-2-3-4-6-10-7-5-9-8-10;3-1(4)2(5,6)10(7,8)9;/h6-8H,3-5H2,1-2H3;5,7-8H,2-4,6H2,1H3;1H,(H,7,8,9);1H/q+1;;;/p-1
InChIKeyLSYYVTLVQYAWJY-UHFFFAOYSA-M
MW494.98 g/mol
LogP4.00
Rot. Bonds9

About 1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride

1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride (PubChem CID 173134391) has the molecular formula C18H31ClF4N4O3S and a molecular weight of 494.98 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride
PubChem CID173134391
Molecular FormulaC18H31ClF4N4O3S
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Name1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride
SMILESCCCCCn1ccnc1.CCCCn1cc[n+](C)c1.Cl.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C8H15N2.C8H14N2.C2H2F4O3S.ClH/c1-3-4-5-10-7-6-9(2)8-10;1-2-3-4-6-10-7-5-9-8-10;3-1(4)2(5,6)10(7,8)9;/h6-8H,3-5H2,1-2H3;5,7-8H,2-4,6H2,1H3;1H,(H,7,8,9);1H/q+1;;;/p-1
InChIKeyLSYYVTLVQYAWJY-UHFFFAOYSA-M
XLogP4.00
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride (CID 173134391) is 1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride is CCCCCn1ccnc1.CCCCn1cc[n+](C)c1.Cl.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride?
The InChIKey is LSYYVTLVQYAWJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C8H14N2.C2H2F4O3S.ClH/c1-3-4-5-10-7-6-9(2)8-10;1-2-3-4-6-10-7-5-9-8-10;3-1(4)2(5,6)10(7,8)9;/h6-8H,3-5H2,1-2H3;5,7-8H,2-4,6H2,1H3;1H,(H,7,8,9);1H/q+1;;;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride?
1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride has a molecular weight of 494.98 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;1-pentylimidazole;1,1,2,2-tetrafluoroethanesulfonate;hydrochloride is sourced from PubChem (CID 173134391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).