4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline

C32H32N3+ — CID 126607709

About 4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline

4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline (PubChem CID 126607709) has the molecular formula C32H32N3+ and a molecular weight of 458.63 g/mol. Its IUPAC name is 4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline
• PubChem CID: 126607709
• Molecular Formula: C32H32N3+
• Molecular Weight: 458.63 g/mol
• Exact Mass: 458.26
• IUPAC Name: 4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline
• SMILES: CCc1ccc2c(c1-c1cc(/C=C/C=C/c3ccc(N(C)C)cc3)ccn1)-c1cccc[n+]1CC2
• InChI: InChI=1S/C32H32N3/c1-4-26-14-15-27-19-22-35-21-8-7-11-30(35)32(27)31(26)29-23-25(18-20-33-29)10-6-5-9-24-12-16-28(17-13-24)34(2)3/h5-18,20-21,23H,4,19,22H2,1-3H3/q+1/b9-5+,10-6+
• InChIKey: QTPVOCOJSXCSTP-NXZHAISVSA-N
• XLogP: 6.61
• TPSA: 20.01 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.63
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline (CID 126607709) is 4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline is CCc1ccc2c(c1-c1cc(/C=C/C=C/c3ccc(N(C)C)cc3)ccn1)-c1cccc[n+]1CC2.

What is the InChIKey of 4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline?

The InChIKey is QTPVOCOJSXCSTP-NXZHAISVSA-N. The full InChI is InChI=1S/C32H32N3/c1-4-26-14-15-27-19-22-35-21-8-7-11-30(35)32(27)31(26)29-23-25(18-20-33-29)10-6-5-9-24-12-16-28(17-13-24)34(2)3/h5-18,20-21,23H,4,19,22H2,1-3H3/q+1/b9-5+,10-6+.

What are the key properties of 4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline?

4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline has a molecular weight of 458.63 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3E)-4-[2-(10-ethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-11-yl)-4-pyridinyl]buta-1,3-dienyl]-N,N-dimethylaniline is sourced from PubChem (CID 126607709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).