6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid

C19H22N4O2 — CID 154921771

IUPAC6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid
SMILESCc1c(-n2ccnc2C2CC=CCC2)cc2[nH]cnc2c1C.O=CO
InChIInChI=1S/C18H20N4.CH2O2/c1-12-13(2)17-15(20-11-21-17)10-16(12)22-9-8-19-18(22)14-6-4-3-5-7-14;2-1-3/h3-4,8-11,14H,5-7H2,1-2H3,(H,20,21);1H,(H,2,3)
InChIKeyGNWJHZWDRVPQTQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.89
Rot. Bonds2

About 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid

6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid (PubChem CID 154921771) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid.

Molecular Properties

Compound Name6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid
PubChem CID154921771
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid
SMILESCc1c(-n2ccnc2C2CC=CCC2)cc2[nH]cnc2c1C.O=CO
InChIInChI=1S/C18H20N4.CH2O2/c1-12-13(2)17-15(20-11-21-17)10-16(12)22-9-8-19-18(22)14-6-4-3-5-7-14;2-1-3/h3-4,8-11,14H,5-7H2,1-2H3,(H,20,21);1H,(H,2,3)
InChIKeyGNWJHZWDRVPQTQ-UHFFFAOYSA-N
XLogP3.89
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid?
The IUPAC name of 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid (CID 154921771) is 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid.
What is the SMILES notation for 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid?
The canonical SMILES for 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid is Cc1c(-n2ccnc2C2CC=CCC2)cc2[nH]cnc2c1C.O=CO.
What is the InChIKey of 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid?
The InChIKey is GNWJHZWDRVPQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4.CH2O2/c1-12-13(2)17-15(20-11-21-17)10-16(12)22-9-8-19-18(22)14-6-4-3-5-7-14;2-1-3/h3-4,8-11,14H,5-7H2,1-2H3,(H,20,21);1H,(H,2,3).
What are the key properties of 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid?
6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid has a molecular weight of 338.41 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclohex-3-en-1-ylimidazol-1-yl)-4,5-dimethyl-1H-benzimidazole;formic acid is sourced from PubChem (CID 154921771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).