1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride

C25H28ClN2+ — CID 126960850

About 1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride

1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride (PubChem CID 126960850) has the molecular formula C25H28ClN2+ and a molecular weight of 391.97 g/mol. Its IUPAC name is 1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride
• PubChem CID: 126960850
• Molecular Formula: C25H28ClN2+
• Molecular Weight: 391.97 g/mol
• Exact Mass: 391.19
• IUPAC Name: 1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride
• SMILES: C(=CN1CCCc2ccccc21)/C=C/C=C/C=[N+]1\CCCc2ccccc21.Cl
• InChI: InChI=1S/C25H27N2.ClH/c1(2-8-18-26-20-10-14-22-12-4-6-16-24(22)26)3-9-19-27-21-11-15-23-13-5-7-17-25(23)27;/h1-9,12-13,16-19H,10-11,14-15,20-21H2;1H/q+1
• InChIKey: ZWYVMSTUSIGWQG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.97
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride?

The IUPAC name of 1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride (CID 126960850) is 1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride.

What is the SMILES notation for 1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride?

The canonical SMILES for 1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride is C(=CN1CCCc2ccccc21)/C=C/C=C/C=[N+]1\CCCc2ccccc21.Cl.

What is the InChIKey of 1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride?

The InChIKey is ZWYVMSTUSIGWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2.ClH/c1(2-8-18-26-20-10-14-22-12-4-6-16-24(22)26)3-9-19-27-21-11-15-23-13-5-7-17-25(23)27;/h1-9,12-13,16-19H,10-11,14-15,20-21H2;1H/q+1;.

What are the key properties of 1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride?

1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride has a molecular weight of 391.97 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3E,5E)-7-(3,4-dihydro-2H-quinolin-1-ium-1-ylidene)hepta-1,3,5-trienyl]-3,4-dihydro-2H-quinoline;hydrochloride is sourced from PubChem (CID 126960850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).