1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole

C29H48N2 — CID 175589181

IUPAC1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole
SMILESCCCCCCCCCCCCCCCC=C(C(CC)c1ccccc1)N1C=NCC1
InChIInChI=1S/C29H48N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29(31-25-24-30-26-31)28(4-2)27-21-18-17-19-22-27/h17-19,21-23,26,28H,3-16,20,24-25H2,1-2H3
InChIKeyHDFXIWCIZLRKCM-UHFFFAOYSA-N
MW424.72 g/mol
LogP8.89
Rot. Bonds18

About 1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole

1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole (PubChem CID 175589181) has the molecular formula C29H48N2 and a molecular weight of 424.72 g/mol. Its IUPAC name is 1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole.

Molecular Properties

Compound Name1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole
PubChem CID175589181
Molecular FormulaC29H48N2
Molecular Weight424.72 g/mol
Exact Mass424.38
IUPAC Name1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole
SMILESCCCCCCCCCCCCCCCC=C(C(CC)c1ccccc1)N1C=NCC1
InChIInChI=1S/C29H48N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29(31-25-24-30-26-31)28(4-2)27-21-18-17-19-22-27/h17-19,21-23,26,28H,3-16,20,24-25H2,1-2H3
InChIKeyHDFXIWCIZLRKCM-UHFFFAOYSA-N
XLogP8.89
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.72
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole?
The IUPAC name of 1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole (CID 175589181) is 1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole.
What is the SMILES notation for 1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole?
The canonical SMILES for 1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole is CCCCCCCCCCCCCCCC=C(C(CC)c1ccccc1)N1C=NCC1.
What is the InChIKey of 1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole?
The InChIKey is HDFXIWCIZLRKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29(31-25-24-30-26-31)28(4-2)27-21-18-17-19-22-27/h17-19,21-23,26,28H,3-16,20,24-25H2,1-2H3.
What are the key properties of 1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole?
1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole has a molecular weight of 424.72 g/mol, XLogP of 8.89, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole is sourced from PubChem (CID 175589181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).