6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine

C12H17N — CID 5281688

IUPAC6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine
SMILESC/C=C/C=C/C=C/C1=NCCCC1
InChIInChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+
InChIKeyDHQABWCNLXWKMG-ILWUCBPQSA-N
MW175.28 g/mol
LogP3.30
Rot. Bonds3

About 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine

6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine (PubChem CID 5281688) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine
PubChem CID5281688
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine
SMILESC/C=C/C=C/C=C/C1=NCCCC1
InChIInChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+
InChIKeyDHQABWCNLXWKMG-ILWUCBPQSA-N
XLogP3.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
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 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine?
The IUPAC name of 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine (CID 5281688) is 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine?
The canonical SMILES for 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine is C/C=C/C=C/C=C/C1=NCCCC1.
What is the InChIKey of 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine?
The InChIKey is DHQABWCNLXWKMG-ILWUCBPQSA-N. The full InChI is InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+.
What are the key properties of 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine?
6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine has a molecular weight of 175.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 5281688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).