1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole

C21H40N2 — CID 70481755

IUPAC1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole
SMILESCCCCCCCC/C=C(\CCCCCCCC)N1C=NCC1
InChIInChI=1S/C21H40N2/c1-3-5-7-9-11-13-15-17-21(23-19-18-22-20-23)16-14-12-10-8-6-4-2/h17,20H,3-16,18-19H2,1-2H3/b21-17+
InChIKeyCEEGHQCAOKXTKT-HEHNFIMWSA-N
MW320.57 g/mol
LogP6.72
Rot. Bonds15

About 1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole

1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole (PubChem CID 70481755) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is 1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole.

Molecular Properties

Compound Name1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole
PubChem CID70481755
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC Name1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole
SMILESCCCCCCCC/C=C(\CCCCCCCC)N1C=NCC1
InChIInChI=1S/C21H40N2/c1-3-5-7-9-11-13-15-17-21(23-19-18-22-20-23)16-14-12-10-8-6-4-2/h17,20H,3-16,18-19H2,1-2H3/b21-17+
InChIKeyCEEGHQCAOKXTKT-HEHNFIMWSA-N
XLogP6.72
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.57
LogP ≤ 56.72
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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Related Compounds

1-[(E)-nonadec-3-en-3-yl]-4,5-dihydroimidazole
CID 70491830
[(Z)-octadec-9-enoyl] 4,5-dihydroimidazole-1-carboxylate
CID 154636012
1-(3-phenylicos-4-en-4-yl)-4,5-dihydroimidazole
CID 175589181
octadec-9-enoic acid;1-octadec-9-enyl-4,5-dihydroimidazole
CID 70617412
N-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-amine
CID 67857827
1-[(Z)-icos-9-enyl]-4,5-dihydroimidazole
CID 141148808
1-(4,5-dihydroimidazol-1-yl)-2-dodecyl-2-(1-hydroxyethyl)octadec-9-en-1-one
CID 173181863
1-heptyl-4,5-dihydroimidazole
CID 19733963
3-(4,5-dihydroimidazol-1-ylamino)nonadec-4-en-1-ol
CID 70536122
sodium 1-dodecyl-4,5-dihydroimidazole
CID 172834119
azane;1-hexadecyl-4,5-dihydroimidazole
CID 174750649
azane;1-tetradecyl-4,5-dihydroimidazole
CID 174807620

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole?
The IUPAC name of 1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole (CID 70481755) is 1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole.
What is the SMILES notation for 1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole?
The canonical SMILES for 1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole is CCCCCCCC/C=C(\CCCCCCCC)N1C=NCC1.
What is the InChIKey of 1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole?
The InChIKey is CEEGHQCAOKXTKT-HEHNFIMWSA-N. The full InChI is InChI=1S/C21H40N2/c1-3-5-7-9-11-13-15-17-21(23-19-18-22-20-23)16-14-12-10-8-6-4-2/h17,20H,3-16,18-19H2,1-2H3/b21-17+.
What are the key properties of 1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole?
1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole has a molecular weight of 320.57 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-octadec-9-en-9-yl]-4,5-dihydroimidazole is sourced from PubChem (CID 70481755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).