(E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine

C20H31N3 — CID 129238626

IUPAC(E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine
SMILES[H]/N=C(C(/C=C(\C)CN1C=CN/C1=C\C=C\CC)=C/C)\C(C)CC
InChIInChI=1S/C20H31N3/c1-6-9-10-11-19-22-12-13-23(19)15-16(4)14-18(8-3)20(21)17(5)7-2/h8-14,17,21-22H,6-7,15H2,1-5H3/b10-9+,16-14+,18-8+,19-11+,21-20+
InChIKeyXUAFDYPFNRXDJR-ZQQVIDGISA-N
MW313.49 g/mol
LogP5.13
Rot. Bonds8

About (E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine

(E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine (PubChem CID 129238626) has the molecular formula C20H31N3 and a molecular weight of 313.49 g/mol. Its IUPAC name is (E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine.

Molecular Properties

Compound Name(E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine
PubChem CID129238626
Molecular FormulaC20H31N3
Molecular Weight313.49 g/mol
Exact Mass313.25
IUPAC Name(E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine
SMILES[H]/N=C(C(/C=C(\C)CN1C=CN/C1=C\C=C\CC)=C/C)\C(C)CC
InChIInChI=1S/C20H31N3/c1-6-9-10-11-19-22-12-13-23(19)15-16(4)14-18(8-3)20(21)17(5)7-2/h8-14,17,21-22H,6-7,15H2,1-5H3/b10-9+,16-14+,18-8+,19-11+,21-20+
InChIKeyXUAFDYPFNRXDJR-ZQQVIDGISA-N
XLogP5.13
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine?
The IUPAC name of (E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine (CID 129238626) is (E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine.
What is the SMILES notation for (E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine?
The canonical SMILES for (E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine is [H]/N=C(C(/C=C(\C)CN1C=CN/C1=C\C=C\CC)=C/C)\C(C)CC.
What is the InChIKey of (E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine?
The InChIKey is XUAFDYPFNRXDJR-ZQQVIDGISA-N. The full InChI is InChI=1S/C20H31N3/c1-6-9-10-11-19-22-12-13-23(19)15-16(4)14-18(8-3)20(21)17(5)7-2/h8-14,17,21-22H,6-7,15H2,1-5H3/b10-9+,16-14+,18-8+,19-11+,21-20+.
What are the key properties of (E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine?
(E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine has a molecular weight of 313.49 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5E)-5-ethylidene-3,7-dimethyl-8-[(2E)-2-[(E)-pent-2-enylidene]-1H-imidazol-3-yl]oct-6-en-4-imine is sourced from PubChem (CID 129238626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).