4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline

C43H62N2O2 — CID 102389552

About 4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline (PubChem CID 102389552) has the molecular formula C43H62N2O2 and a molecular weight of 638.98 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
• PubChem CID: 102389552
• Molecular Formula: C43H62N2O2
• Molecular Weight: 638.98 g/mol
• Exact Mass: 638.48
• IUPAC Name: 4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
• SMILES: CCCCCCCCCCCCCCCCOc1cc(/C=C/c2ccc(N(C)C)cc2)c(OC)cc1/C=C/c1ccc(N(C)C)cc1
• InChI: InChI=1S/C43H62N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-47-43-35-38(27-21-36-23-29-40(30-24-36)44(2)3)42(46-6)34-39(43)28-22-37-25-31-41(32-26-37)45(4)5/h21-32,34-35H,7-20,33H2,1-6H3/b27-21+,28-22+
• InChIKey: ZQGLLSOPCUPYKD-GPAWKIAZSA-N
• XLogP: 12.03
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.98
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline (CID 102389552) is 4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline is CCCCCCCCCCCCCCCCOc1cc(/C=C/c2ccc(N(C)C)cc2)c(OC)cc1/C=C/c1ccc(N(C)C)cc1.

What is the InChIKey of 4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline?

The InChIKey is ZQGLLSOPCUPYKD-GPAWKIAZSA-N. The full InChI is InChI=1S/C43H62N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-47-43-35-38(27-21-36-23-29-40(30-24-36)44(2)3)42(46-6)34-39(43)28-22-37-25-31-41(32-26-37)45(4)5/h21-32,34-35H,7-20,33H2,1-6H3/b27-21+,28-22+.

What are the key properties of 4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline?

4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline has a molecular weight of 638.98 g/mol, XLogP of 12.03, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 102389552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).