1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate

C22H29BF4N2 — CID 121237536

IUPAC1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
SMILESCc1cc(C)c(-n2cc[n+](C3C4CC5CC(C4)CC3C5)c2)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C22H29N2.BF4/c1-14-6-15(2)21(16(3)7-14)23-4-5-24(13-23)22-19-9-17-8-18(11-19)12-20(22)10-17;2-1(3,4)5/h4-7,13,17-20,22H,8-12H2,1-3H3;/q+1;-1
InChIKeyFBOGYBNBXSZJNN-UHFFFAOYSA-N
MW408.29 g/mol
LogP5.99
Rot. Bonds2

About 1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate

1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate (PubChem CID 121237536) has the molecular formula C22H29BF4N2 and a molecular weight of 408.29 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
PubChem CID121237536
Molecular FormulaC22H29BF4N2
Molecular Weight408.29 g/mol
Exact Mass408.24
IUPAC Name1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
SMILESCc1cc(C)c(-n2cc[n+](C3C4CC5CC(C4)CC3C5)c2)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C22H29N2.BF4/c1-14-6-15(2)21(16(3)7-14)23-4-5-24(13-23)22-19-9-17-8-18(11-19)12-20(22)10-17;2-1(3,4)5/h4-7,13,17-20,22H,8-12H2,1-3H3;/q+1;-1
InChIKeyFBOGYBNBXSZJNN-UHFFFAOYSA-N
XLogP5.99
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.29
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate?
The IUPAC name of 1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate (CID 121237536) is 1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate is Cc1cc(C)c(-n2cc[n+](C3C4CC5CC(C4)CC3C5)c2)c(C)c1.F[B-](F)(F)F.
What is the InChIKey of 1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate?
The InChIKey is FBOGYBNBXSZJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2.BF4/c1-14-6-15(2)21(16(3)7-14)23-4-5-24(13-23)22-19-9-17-8-18(11-19)12-20(22)10-17;2-1(3,4)5/h4-7,13,17-20,22H,8-12H2,1-3H3;/q+1;-1.
What are the key properties of 1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate?
1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate has a molecular weight of 408.29 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 121237536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).