1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole

C28H40N2 — CID 169106407

IUPAC1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole
SMILESCCC1=C(C)CC=C(C)C(N2C=CN(c3c(C)cc(C)c(C)c3C)C2C(C)C)=C1C
InChIInChI=1S/C28H40N2/c1-11-25-18(4)12-13-19(5)26(24(25)10)29-14-15-30(28(29)17(2)3)27-21(7)16-20(6)22(8)23(27)9/h13-17,28H,11-12H2,1-10H3
InChIKeyVBMFGXSZHNQWIX-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.85
Rot. Bonds4

About 1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole

1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole (PubChem CID 169106407) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole.

Molecular Properties

Compound Name1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole
PubChem CID169106407
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC Name1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole
SMILESCCC1=C(C)CC=C(C)C(N2C=CN(c3c(C)cc(C)c(C)c3C)C2C(C)C)=C1C
InChIInChI=1S/C28H40N2/c1-11-25-18(4)12-13-19(5)26(24(25)10)29-14-15-30(28(29)17(2)3)27-21(7)16-20(6)22(8)23(27)9/h13-17,28H,11-12H2,1-10H3
InChIKeyVBMFGXSZHNQWIX-UHFFFAOYSA-N
XLogP7.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole?
The IUPAC name of 1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole (CID 169106407) is 1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole.
What is the SMILES notation for 1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole?
The canonical SMILES for 1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole is CCC1=C(C)CC=C(C)C(N2C=CN(c3c(C)cc(C)c(C)c3C)C2C(C)C)=C1C.
What is the InChIKey of 1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole?
The InChIKey is VBMFGXSZHNQWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2/c1-11-25-18(4)12-13-19(5)26(24(25)10)29-14-15-30(28(29)17(2)3)27-21(7)16-20(6)22(8)23(27)9/h13-17,28H,11-12H2,1-10H3.
What are the key properties of 1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole?
1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole has a molecular weight of 404.64 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2,4,7-trimethylcyclohepta-1,3,6-trien-1-yl)-2-propan-2-yl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole is sourced from PubChem (CID 169106407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).