1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide

C14H22Br2F4N4 — CID 172762379

IUPAC1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide
SMILESCCCCn1cc[n+](C)c1.C[n+]1ccn(C(F)C(F)(F)F)c1.[Br-].[Br-]
InChIInChI=1S/C8H15N2.C6H7F4N2.2BrH/c1-3-4-5-10-7-6-9(2)8-10;1-11-2-3-12(4-11)5(7)6(8,9)10;;/h6-8H,3-5H2,1-2H3;2-5H,1H3;2*1H/q2*+1;;/p-2
InChIKeyLVZUNWMYUYVGAK-UHFFFAOYSA-L
MW482.16 g/mol
LogP-3.54
Rot. Bonds4

About 1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide

1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide (PubChem CID 172762379) has the molecular formula C14H22Br2F4N4 and a molecular weight of 482.16 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide
PubChem CID172762379
Molecular FormulaC14H22Br2F4N4
Molecular Weight482.16 g/mol
Exact Mass480.01
IUPAC Name1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide
SMILESCCCCn1cc[n+](C)c1.C[n+]1ccn(C(F)C(F)(F)F)c1.[Br-].[Br-]
InChIInChI=1S/C8H15N2.C6H7F4N2.2BrH/c1-3-4-5-10-7-6-9(2)8-10;1-11-2-3-12(4-11)5(7)6(8,9)10;;/h6-8H,3-5H2,1-2H3;2-5H,1H3;2*1H/q2*+1;;/p-2
InChIKeyLVZUNWMYUYVGAK-UHFFFAOYSA-L
XLogP-3.54
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.16
LogP ≤ 5-3.54
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

1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
magnesium;1-butyl-3-methylimidazol-3-ium;hydride;trifluoromethanesulfonic acid
CID 175115848
1-butyl-3-methylimidazol-3-ium;ethanol;hexafluorophosphate
CID 175105794
1-butyl-3-methylimidazol-3-ium;dioxo-λ5-phosphane;molybdenum;bromide
CID 174105718
1-butyl-3-methylimidazolium hexachlorophosphate
CID 139239305
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide
CID 87164260
1-butyl-3-methylimidazol-3-ium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 87284996
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide (CID 172762379) is 1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide is CCCCn1cc[n+](C)c1.C[n+]1ccn(C(F)C(F)(F)F)c1.[Br-].[Br-].
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide?
The InChIKey is LVZUNWMYUYVGAK-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H15N2.C6H7F4N2.2BrH/c1-3-4-5-10-7-6-9(2)8-10;1-11-2-3-12(4-11)5(7)6(8,9)10;;/h6-8H,3-5H2,1-2H3;2-5H,1H3;2*1H/q2*+1;;/p-2.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide?
1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide has a molecular weight of 482.16 g/mol, XLogP of -3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;1-methyl-3-(1,2,2,2-tetrafluoroethyl)imidazol-1-ium;dibromide is sourced from PubChem (CID 172762379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).