1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate

C21H27F18N6P3 — CID 11585884

IUPAC1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate
SMILESC[n+]1ccn(Cc2cc(Cn3cc[n+](C)c3)cc(Cn3cc[n+](C)c3)c2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C21H27N6.3F6P/c1-22-4-7-25(16-22)13-19-10-20(14-26-8-5-23(2)17-26)12-21(11-19)15-27-9-6-24(3)18-27;3*1-7(2,3,4,5)6/h4-12,16-18H,13-15H2,1-3H3;;;/q+3;3*-1
InChIKeyCSKSBNAXWDXBLE-UHFFFAOYSA-N
MW798.37 g/mol
LogP10.86
Rot. Bonds6

About 1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate

1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate (PubChem CID 11585884) has the molecular formula C21H27F18N6P3 and a molecular weight of 798.37 g/mol. Its IUPAC name is 1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate.

Molecular Properties

Compound Name1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate
PubChem CID11585884
Molecular FormulaC21H27F18N6P3
Molecular Weight798.37 g/mol
Exact Mass798.12
IUPAC Name1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate
SMILESC[n+]1ccn(Cc2cc(Cn3cc[n+](C)c3)cc(Cn3cc[n+](C)c3)c2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C21H27N6.3F6P/c1-22-4-7-25(16-22)13-19-10-20(14-26-8-5-23(2)17-26)12-21(11-19)15-27-9-6-24(3)18-27;3*1-7(2,3,4,5)6/h4-12,16-18H,13-15H2,1-3H3;;;/q+3;3*-1
InChIKeyCSKSBNAXWDXBLE-UHFFFAOYSA-N
XLogP10.86
TPSA26.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.37
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate?
The IUPAC name of 1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate (CID 11585884) is 1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate.
What is the SMILES notation for 1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate?
The canonical SMILES for 1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate is C[n+]1ccn(Cc2cc(Cn3cc[n+](C)c3)cc(Cn3cc[n+](C)c3)c2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate?
The InChIKey is CSKSBNAXWDXBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N6.3F6P/c1-22-4-7-25(16-22)13-19-10-20(14-26-8-5-23(2)17-26)12-21(11-19)15-27-9-6-24(3)18-27;3*1-7(2,3,4,5)6/h4-12,16-18H,13-15H2,1-3H3;;;/q+3;3*-1.
What are the key properties of 1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate?
1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate has a molecular weight of 798.37 g/mol, XLogP of 10.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate is sourced from PubChem (CID 11585884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).