1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate

C18H24B2F8N4 — CID 139077124

IUPAC1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate
SMILESCc1n(Cc2ccc(Cn3cc[n+](C)c3C)cc2)cc[n+]1C.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C18H24N4.2BF4/c1-15-19(3)9-11-21(15)13-17-5-7-18(8-6-17)14-22-12-10-20(4)16(22)2;2*2-1(3,4)5/h5-12H,13-14H2,1-4H3;;/q+2;2*-1
InChIKeyRHIODMFFISGKAF-UHFFFAOYSA-N
MW470.03 g/mol
LogP4.25
Rot. Bonds4

About 1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate

1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate (PubChem CID 139077124) has the molecular formula C18H24B2F8N4 and a molecular weight of 470.03 g/mol. Its IUPAC name is 1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate.

Molecular Properties

Compound Name1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate
PubChem CID139077124
Molecular FormulaC18H24B2F8N4
Molecular Weight470.03 g/mol
Exact Mass470.21
IUPAC Name1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate
SMILESCc1n(Cc2ccc(Cn3cc[n+](C)c3C)cc2)cc[n+]1C.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C18H24N4.2BF4/c1-15-19(3)9-11-21(15)13-17-5-7-18(8-6-17)14-22-12-10-20(4)16(22)2;2*2-1(3,4)5/h5-12H,13-14H2,1-4H3;;/q+2;2*-1
InChIKeyRHIODMFFISGKAF-UHFFFAOYSA-N
XLogP4.25
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.03
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate?
The IUPAC name of 1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate (CID 139077124) is 1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate.
What is the SMILES notation for 1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate?
The canonical SMILES for 1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate is Cc1n(Cc2ccc(Cn3cc[n+](C)c3C)cc2)cc[n+]1C.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate?
The InChIKey is RHIODMFFISGKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4.2BF4/c1-15-19(3)9-11-21(15)13-17-5-7-18(8-6-17)14-22-12-10-20(4)16(22)2;2*2-1(3,4)5/h5-12H,13-14H2,1-4H3;;/q+2;2*-1.
What are the key properties of 1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate?
1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate has a molecular weight of 470.03 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium ditetrafluoroborate is sourced from PubChem (CID 139077124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).