1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole

C21H30N2 — CID 89476076

IUPAC1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole
SMILESCC1=CC(C)=C(N2C=CN(C3=C(C)C=C(C)C[C@@H]3C)C2)[C@@H](C)C1
InChIInChI=1S/C21H30N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h7-9,11,17,19H,10,12-13H2,1-6H3/t17-,19-/m0/s1
InChIKeyUWUYWKVLQISZKV-HKUYNNGSSA-N
MW310.49 g/mol
LogP5.55
Rot. Bonds2

About 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole

1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole (PubChem CID 89476076) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole.

Molecular Properties

Compound Name1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole
PubChem CID89476076
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole
SMILESCC1=CC(C)=C(N2C=CN(C3=C(C)C=C(C)C[C@@H]3C)C2)[C@@H](C)C1
InChIInChI=1S/C21H30N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h7-9,11,17,19H,10,12-13H2,1-6H3/t17-,19-/m0/s1
InChIKeyUWUYWKVLQISZKV-HKUYNNGSSA-N
XLogP5.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole?
The IUPAC name of 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole (CID 89476076) is 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole.
What is the SMILES notation for 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole?
The canonical SMILES for 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole is CC1=CC(C)=C(N2C=CN(C3=C(C)C=C(C)C[C@@H]3C)C2)[C@@H](C)C1.
What is the InChIKey of 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole?
The InChIKey is UWUYWKVLQISZKV-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H30N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h7-9,11,17,19H,10,12-13H2,1-6H3/t17-,19-/m0/s1.
What are the key properties of 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole?
1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole has a molecular weight of 310.49 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-2H-imidazole is sourced from PubChem (CID 89476076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).