2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid

C24H36N2O2 — CID 18405540

IUPAC2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(CCc1[nH]c(C4CCCCC4)nc1C(=O)O)(C3)C2
InChIInChI=1S/C24H36N2O2/c1-22-10-16-11-23(2,13-22)15-24(12-16,14-22)9-8-18-19(21(27)28)26-20(25-18)17-6-4-3-5-7-17/h16-17H,3-15H2,1-2H3,(H,25,26)(H,27,28)
InChIKeySQFMLSRJQWBNPP-UHFFFAOYSA-N
MW384.56 g/mol
LogP6.08
Rot. Bonds5

About 2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid

2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid (PubChem CID 18405540) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid
PubChem CID18405540
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid
SMILESCC12CC3CC(C)(C1)CC(CCc1[nH]c(C4CCCCC4)nc1C(=O)O)(C3)C2
InChIInChI=1S/C24H36N2O2/c1-22-10-16-11-23(2,13-22)15-24(12-16,14-22)9-8-18-19(21(27)28)26-20(25-18)17-6-4-3-5-7-17/h16-17H,3-15H2,1-2H3,(H,25,26)(H,27,28)
InChIKeySQFMLSRJQWBNPP-UHFFFAOYSA-N
XLogP6.08
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid (CID 18405540) is 2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid is CC12CC3CC(C)(C1)CC(CCc1[nH]c(C4CCCCC4)nc1C(=O)O)(C3)C2.
What is the InChIKey of 2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is SQFMLSRJQWBNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-22-10-16-11-23(2,13-22)15-24(12-16,14-22)9-8-18-19(21(27)28)26-20(25-18)17-6-4-3-5-7-17/h16-17H,3-15H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid?
2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 384.56 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-[2-(3,5-dimethyl-1-adamantyl)ethyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 18405540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).