4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium

C17H24N+ — CID 166774716

IUPAC4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium
SMILESC=C/C=C(\C=C/C)c1cc[n+](CCCCC)cc1
InChIInChI=1S/C17H24N/c1-4-7-8-13-18-14-11-17(12-15-18)16(9-5-2)10-6-3/h5-6,9-12,14-15H,2,4,7-8,13H2,1,3H3/q+1/b10-6-,16-9+
InChIKeyKAEGBKAFZGDXLW-GQAHHDQSSA-N
MW242.39 g/mol
LogP4.31
Rot. Bonds7

About 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium

4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium (PubChem CID 166774716) has the molecular formula C17H24N+ and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium.

Molecular Properties

Compound Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium
PubChem CID166774716
Molecular FormulaC17H24N+
Molecular Weight242.39 g/mol
Exact Mass242.19
IUPAC Name4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium
SMILESC=C/C=C(\C=C/C)c1cc[n+](CCCCC)cc1
InChIInChI=1S/C17H24N/c1-4-7-8-13-18-14-11-17(12-15-18)16(9-5-2)10-6-3/h5-6,9-12,14-15H,2,4,7-8,13H2,1,3H3/q+1/b10-6-,16-9+
InChIKeyKAEGBKAFZGDXLW-GQAHHDQSSA-N
XLogP4.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium?
The IUPAC name of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium (CID 166774716) is 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium.
What is the SMILES notation for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium?
The canonical SMILES for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium is C=C/C=C(\C=C/C)c1cc[n+](CCCCC)cc1.
What is the InChIKey of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium?
The InChIKey is KAEGBKAFZGDXLW-GQAHHDQSSA-N. The full InChI is InChI=1S/C17H24N/c1-4-7-8-13-18-14-11-17(12-15-18)16(9-5-2)10-6-3/h5-6,9-12,14-15H,2,4,7-8,13H2,1,3H3/q+1/b10-6-,16-9+.
What are the key properties of 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium?
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium has a molecular weight of 242.39 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-pentylpyridin-1-ium is sourced from PubChem (CID 166774716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).