1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole

C22H32N2 — CID 155632461

IUPAC1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole
SMILESCc1cc(C)c(N2C=CN(C3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)C2)c(C)c1
InChIInChI=1S/C22H32N2/c1-14-9-15(2)21(16(3)10-14)24-8-7-23(13-24)20-12-18-11-19(17(20)4)22(18,5)6/h7-10,17-20H,11-13H2,1-6H3/t17-,18+,19-,20?/m1/s1
InChIKeyJMMSCWXFGCMGSL-BMHONFFRSA-N
MW324.51 g/mol
LogP5.23
Rot. Bonds2

About 1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole

1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole (PubChem CID 155632461) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole.

Molecular Properties

Compound Name1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole
PubChem CID155632461
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole
SMILESCc1cc(C)c(N2C=CN(C3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)C2)c(C)c1
InChIInChI=1S/C22H32N2/c1-14-9-15(2)21(16(3)10-14)24-8-7-23(13-24)20-12-18-11-19(17(20)4)22(18,5)6/h7-10,17-20H,11-13H2,1-6H3/t17-,18+,19-,20?/m1/s1
InChIKeyJMMSCWXFGCMGSL-BMHONFFRSA-N
XLogP5.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

silver;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole;chlorogold;hexafluoroantimony(1-)
CID 18503829
2,2-dimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazole
CID 134386547
2,4,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine
CID 20749003
ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099
3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]propan-1-ol
CID 5255189
CID 134946831
CID 134946831
4,6-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaluminane
CID 134946832
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 140665995
CID 162469513
CID 162469513
CID 101475276
CID 101475276
2-[3-(2,4,6-trimethylphenyl)-2H-imidazol-1-yl]-1,3-benzoxazole
CID 23281786
ethane;3-(2,4,6-trimethylphenyl)-1,2-dihydroimidazole
CID 143229850

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole?
The IUPAC name of 1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole (CID 155632461) is 1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole.
What is the SMILES notation for 1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole?
The canonical SMILES for 1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole is Cc1cc(C)c(N2C=CN(C3C[C@@H]4C[C@H]([C@H]3C)C4(C)C)C2)c(C)c1.
What is the InChIKey of 1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole?
The InChIKey is JMMSCWXFGCMGSL-BMHONFFRSA-N. The full InChI is InChI=1S/C22H32N2/c1-14-9-15(2)21(16(3)10-14)24-8-7-23(13-24)20-12-18-11-19(17(20)4)22(18,5)6/h7-10,17-20H,11-13H2,1-6H3/t17-,18+,19-,20?/m1/s1.
What are the key properties of 1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole?
1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole has a molecular weight of 324.51 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)-2H-imidazole is sourced from PubChem (CID 155632461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).