(4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole

C16H18N2 — CID 166995229

IUPAC(4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole
SMILESC=C/C=C\C(=C/C=C)c1nc(=C/C)/c(=C\C=C)[nH]1
InChIInChI=1S/C16H18N2/c1-5-9-12-13(10-6-2)16-17-14(8-4)15(18-16)11-7-3/h5-12H,1-3H2,4H3,(H,17,18)/b12-9-,13-10+,14-8+,15-11+
InChIKeyKKIKKCREIXHGCY-AHNJRKNPSA-N
MW238.33 g/mol
LogP2.49
Rot. Bonds5

About (4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole

(4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole (PubChem CID 166995229) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole.

Molecular Properties

Compound Name(4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole
PubChem CID166995229
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name(4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole
SMILESC=C/C=C\C(=C/C=C)c1nc(=C/C)/c(=C\C=C)[nH]1
InChIInChI=1S/C16H18N2/c1-5-9-12-13(10-6-2)16-17-14(8-4)15(18-16)11-7-3/h5-12H,1-3H2,4H3,(H,17,18)/b12-9-,13-10+,14-8+,15-11+
InChIKeyKKIKKCREIXHGCY-AHNJRKNPSA-N
XLogP2.49
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole?
The IUPAC name of (4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole (CID 166995229) is (4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole.
What is the SMILES notation for (4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole?
The canonical SMILES for (4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole is C=C/C=C\C(=C/C=C)c1nc(=C/C)/c(=C\C=C)[nH]1.
What is the InChIKey of (4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole?
The InChIKey is KKIKKCREIXHGCY-AHNJRKNPSA-N. The full InChI is InChI=1S/C16H18N2/c1-5-9-12-13(10-6-2)16-17-14(8-4)15(18-16)11-7-3/h5-12H,1-3H2,4H3,(H,17,18)/b12-9-,13-10+,14-8+,15-11+.
What are the key properties of (4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole?
(4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole has a molecular weight of 238.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-4-ethylidene-2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-5-prop-2-enylidene-1H-imidazole is sourced from PubChem (CID 166995229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).