(3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine

C13H17N3 — CID 143815676

IUPAC(3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine
SMILES[H]/N=C(\C/C=C/CCC=C)c1nccn1C=C
InChIInChI=1S/C13H17N3/c1-3-5-6-7-8-9-12(14)13-15-10-11-16(13)4-2/h3-4,7-8,10-11,14H,1-2,5-6,9H2/b8-7+,14-12+
InChIKeySDYJLTWMUICNIO-DZSZGWLZSA-N
MW215.30 g/mol
LogP3.26
Rot. Bonds7

About (3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine

(3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine (PubChem CID 143815676) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is (3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine.

Molecular Properties

Compound Name(3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine
PubChem CID143815676
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name(3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine
SMILES[H]/N=C(\C/C=C/CCC=C)c1nccn1C=C
InChIInChI=1S/C13H17N3/c1-3-5-6-7-8-9-12(14)13-15-10-11-16(13)4-2/h3-4,7-8,10-11,14H,1-2,5-6,9H2/b8-7+,14-12+
InChIKeySDYJLTWMUICNIO-DZSZGWLZSA-N
XLogP3.26
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine?
The IUPAC name of (3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine (CID 143815676) is (3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine.
What is the SMILES notation for (3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine?
The canonical SMILES for (3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine is [H]/N=C(\C/C=C/CCC=C)c1nccn1C=C.
What is the InChIKey of (3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine?
The InChIKey is SDYJLTWMUICNIO-DZSZGWLZSA-N. The full InChI is InChI=1S/C13H17N3/c1-3-5-6-7-8-9-12(14)13-15-10-11-16(13)4-2/h3-4,7-8,10-11,14H,1-2,5-6,9H2/b8-7+,14-12+.
What are the key properties of (3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine?
(3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine has a molecular weight of 215.30 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine is sourced from PubChem (CID 143815676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).