(E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine

C58H94N2 — CID 87911643

About (E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine

(E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine (PubChem CID 87911643) has the molecular formula C58H94N2 and a molecular weight of 819.40 g/mol. Its IUPAC name is (E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine.

Molecular Properties

• Compound Name: (E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine
• PubChem CID: 87911643
• Molecular Formula: C58H94N2
• Molecular Weight: 819.40 g/mol
• Exact Mass: 818.74
• IUPAC Name: (E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine
• SMILES: CCC/C=C/C(=N\c1ccccc1CCC/C=C/CCCCCCCCCCCC)/C(CCCCC)=N/c1ccccc1CCC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C58H94N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-39-45-53-47-41-43-49-55(53)59-57(51-37-11-7-3)58(52-38-12-8-4)60-56-50-44-42-48-54(56)46-40-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h31-34,37,41-44,47-51H,5-30,35-36,38-40,45-46,52H2,1-4H3/b33-31+,34-32+,51-37+,59-57+,60-58+
• InChIKey: MKEGORPVDQPMEC-DVMGGRDLSA-N
• XLogP: 19.85
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 40
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.40
LogP ≤ 5	19.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine?

The IUPAC name of (E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine (CID 87911643) is (E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine.

What is the SMILES notation for (E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine?

The canonical SMILES for (E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine is CCC/C=C/C(=N\c1ccccc1CCC/C=C/CCCCCCCCCCCC)/C(CCCCC)=N/c1ccccc1CCC/C=C/CCCCCCCCCCCC.

What is the InChIKey of (E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine?

The InChIKey is MKEGORPVDQPMEC-DVMGGRDLSA-N. The full InChI is InChI=1S/C58H94N2/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-39-45-53-47-41-43-49-55(53)59-57(51-37-11-7-3)58(52-38-12-8-4)60-56-50-44-42-48-54(56)46-40-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h31-34,37,41-44,47-51H,5-30,35-36,38-40,45-46,52H2,1-4H3/b33-31+,34-32+,51-37+,59-57+,60-58+.

What are the key properties of (E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine?

(E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine has a molecular weight of 819.40 g/mol, XLogP of 19.85, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-N,7-N-bis[2-[(E)-heptadec-4-enyl]phenyl]dodec-4-ene-6,7-diimine is sourced from PubChem (CID 87911643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).