1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate

C22H32F12N4P2 — CID 139239498

IUPAC1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate
SMILESCCCCn1cc[n+](Cc2ccccc2C[n+]2ccn(CCCC)c2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C22H32N4.2F6P/c1-3-5-11-23-13-15-25(19-23)17-21-9-7-8-10-22(21)18-26-16-14-24(20-26)12-6-4-2;2*1-7(2,3,4,5)6/h7-10,13-16,19-20H,3-6,11-12,17-18H2,1-2H3;;/q+2;2*-1
InChIKeyFJOMEPSRABKYIR-UHFFFAOYSA-N
MW642.45 g/mol
LogP10.33
Rot. Bonds10

About 1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate

1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate (PubChem CID 139239498) has the molecular formula C22H32F12N4P2 and a molecular weight of 642.45 g/mol. Its IUPAC name is 1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate.

Molecular Properties

Compound Name1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate
PubChem CID139239498
Molecular FormulaC22H32F12N4P2
Molecular Weight642.45 g/mol
Exact Mass642.19
IUPAC Name1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate
SMILESCCCCn1cc[n+](Cc2ccccc2C[n+]2ccn(CCCC)c2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C22H32N4.2F6P/c1-3-5-11-23-13-15-25(19-23)17-21-9-7-8-10-22(21)18-26-16-14-24(20-26)12-6-4-2;2*1-7(2,3,4,5)6/h7-10,13-16,19-20H,3-6,11-12,17-18H2,1-2H3;;/q+2;2*-1
InChIKeyFJOMEPSRABKYIR-UHFFFAOYSA-N
XLogP10.33
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.45
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide
CID 56595585
1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
CID 102468298
triethoxy-[3-[3-[[2-[[3-(3-triethoxysilylpropyl)imidazol-1-ium-1-yl]methyl]phenyl]methyl]imidazol-3-ium-1-yl]propyl]silane
CID 132558297
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
CID 171853577
2-[4-[(3-hexadecylimidazol-1-ium-1-yl)methyl]phenyl]-5-phenyl-1,3-oxazole hexafluorophosphate
CID 131730276
2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole
CID 10332553
1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-butyl-3-methylimidazol-3-ium;ethanol;hexafluorophosphate
CID 175105794
CID 10837410
CID 10837410

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate?
The IUPAC name of 1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate (CID 139239498) is 1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate.
What is the SMILES notation for 1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate?
The canonical SMILES for 1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate is CCCCn1cc[n+](Cc2ccccc2C[n+]2ccn(CCCC)c2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate?
The InChIKey is FJOMEPSRABKYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4.2F6P/c1-3-5-11-23-13-15-25(19-23)17-21-9-7-8-10-22(21)18-26-16-14-24(20-26)12-6-4-2;2*1-7(2,3,4,5)6/h7-10,13-16,19-20H,3-6,11-12,17-18H2,1-2H3;;/q+2;2*-1.
What are the key properties of 1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate?
1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate has a molecular weight of 642.45 g/mol, XLogP of 10.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate is sourced from PubChem (CID 139239498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).