3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine

C25H37N — CID 130420896

About 3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine

3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine (PubChem CID 130420896) has the molecular formula C25H37N and a molecular weight of 351.58 g/mol. Its IUPAC name is 3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine.

Molecular Properties

• Compound Name: 3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine
• PubChem CID: 130420896
• Molecular Formula: C25H37N
• Molecular Weight: 351.58 g/mol
• Exact Mass: 351.29
• IUPAC Name: 3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine
• SMILES: C=C/C=C\C=C(/CC)N1CCC(CCC)(C(=C)/C(C)=C/C=C(C)C)C1=C
• InChI: InChI=1S/C25H37N/c1-9-12-13-14-24(11-3)26-19-18-25(17-10-2,23(26)8)22(7)21(6)16-15-20(4)5/h9,12-16H,1,7-8,10-11,17-19H2,2-6H3/b13-12-,21-16+,24-14+
• InChIKey: MLVUYTIWFDFWPI-PXODUIQJSA-N
• XLogP: 7.50
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.58
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine?

The IUPAC name of 3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine (CID 130420896) is 3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine.

What is the SMILES notation for 3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine?

The canonical SMILES for 3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine is C=C/C=C\C=C(/CC)N1CCC(CCC)(C(=C)/C(C)=C/C=C(C)C)C1=C.

What is the InChIKey of 3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine?

The InChIKey is MLVUYTIWFDFWPI-PXODUIQJSA-N. The full InChI is InChI=1S/C25H37N/c1-9-12-13-14-24(11-3)26-19-18-25(17-10-2,23(26)8)22(7)21(6)16-15-20(4)5/h9,12-16H,1,7-8,10-11,17-19H2,2-6H3/b13-12-,21-16+,24-14+.

What are the key properties of 3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine?

3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine has a molecular weight of 351.58 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-2-methylidene-1-[(3E,5Z)-octa-3,5,7-trien-3-yl]-3-propylpyrrolidine is sourced from PubChem (CID 130420896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).