4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline

C38H48N4O+2 — CID 75984107

About 4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline

4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline (PubChem CID 75984107) has the molecular formula C38H48N4O+2 and a molecular weight of 576.83 g/mol. Its IUPAC name is 4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline.

Molecular Properties

• Compound Name: 4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
• PubChem CID: 75984107
• Molecular Formula: C38H48N4O+2
• Molecular Weight: 576.83 g/mol
• Exact Mass: 576.38
• IUPAC Name: 4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
• SMILES: CCN(CC)c1ccc(C=Cc2cc[n+](CCOCC[n+]3ccc(C=Cc4ccc(N(CC)CC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C38H48N4O/c1-5-41(6-2)37-17-13-33(14-18-37)9-11-35-21-25-39(26-22-35)29-31-43-32-30-40-27-23-36(24-28-40)12-10-34-15-19-38(20-16-34)42(7-3)8-4/h9-28H,5-8,29-32H2,1-4H3/q+2
• InChIKey: QFKFXHIKYKPMOM-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 23.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.83
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline?

The IUPAC name of 4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline (CID 75984107) is 4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline.

What is the SMILES notation for 4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline?

The canonical SMILES for 4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(C=Cc2cc[n+](CCOCC[n+]3ccc(C=Cc4ccc(N(CC)CC)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline?

The InChIKey is QFKFXHIKYKPMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O/c1-5-41(6-2)37-17-13-33(14-18-37)9-11-35-21-25-39(26-22-35)29-31-43-32-30-40-27-23-36(24-28-40)12-10-34-15-19-38(20-16-34)42(7-3)8-4/h9-28H,5-8,29-32H2,1-4H3/q+2.

What are the key properties of 4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline?

4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline has a molecular weight of 576.83 g/mol, XLogP of 7.01, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 75984107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).