6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine

C38H58N2 — CID 87911467

IUPAC6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine
SMILESCCCCCCCCC=CCCc1ccccc1/N=C(CCCC)/C(CCCC)=N/c1cc(CC)cc(CC)c1
InChIInChI=1S/C38H58N2/c1-6-11-14-15-16-17-18-19-20-21-24-34-25-22-23-28-36(34)40-38(27-13-8-3)37(26-12-7-2)39-35-30-32(9-4)29-33(10-5)31-35/h19-20,22-23,25,28-31H,6-18,21,24,26-27H2,1-5H3/b20-19?,39-37+,40-38+
InChIKeyDVJOBLZYORDTBL-YQRPIPLYSA-N
MW542.90 g/mol
LogP12.28
Rot. Bonds21

About 6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine

6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine (PubChem CID 87911467) has the molecular formula C38H58N2 and a molecular weight of 542.90 g/mol. Its IUPAC name is 6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine.

Molecular Properties

Compound Name6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine
PubChem CID87911467
Molecular FormulaC38H58N2
Molecular Weight542.90 g/mol
Exact Mass542.46
IUPAC Name6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine
SMILESCCCCCCCCC=CCCc1ccccc1/N=C(CCCC)/C(CCCC)=N/c1cc(CC)cc(CC)c1
InChIInChI=1S/C38H58N2/c1-6-11-14-15-16-17-18-19-20-21-24-34-25-22-23-28-36(34)40-38(27-13-8-3)37(26-12-7-2)39-35-30-32(9-4)29-33(10-5)31-35/h19-20,22-23,25,28-31H,6-18,21,24,26-27H2,1-5H3/b20-19?,39-37+,40-38+
InChIKeyDVJOBLZYORDTBL-YQRPIPLYSA-N
XLogP12.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.90
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

5-N,6-N-bis(2-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
5-N,6-N-bis[2-[(E)-heptacos-3-enyl]phenyl]dodecane-5,6-diimine
CID 87875123
5-N,6-N-bis(2-heptacos-3-enylphenyl)henicosane-5,6-diimine;palladium
CID 87910993
5-N,6-N-bis[2-[(E)-nonacos-3-enyl]phenyl]octadecane-5,6-diimine;palladium(2+)
CID 87875543
5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
CID 87910797
5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
CID 87876442
1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
CID 87874635
5-N,6-N-bis(2-tetradec-4-enylphenyl)dotriacont-7-ene-5,6-diimine
CID 87911150
5-N,6-N-bis(2-nonacos-4-enylphenyl)triacont-7-ene-5,6-diimine;nickel
CID 87876762
1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine
CID 87911177
1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine
CID 87910782
(E)-9-N,10-N-bis[2-[(E)-octacos-4-enyl]phenyl]tetratriacont-11-ene-9,10-diimine
CID 87912196

Frequently Asked Questions

What is the IUPAC name of 6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine?
The IUPAC name of 6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine (CID 87911467) is 6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine.
What is the SMILES notation for 6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine?
The canonical SMILES for 6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine is CCCCCCCCC=CCCc1ccccc1/N=C(CCCC)/C(CCCC)=N/c1cc(CC)cc(CC)c1.
What is the InChIKey of 6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine?
The InChIKey is DVJOBLZYORDTBL-YQRPIPLYSA-N. The full InChI is InChI=1S/C38H58N2/c1-6-11-14-15-16-17-18-19-20-21-24-34-25-22-23-28-36(34)40-38(27-13-8-3)37(26-12-7-2)39-35-30-32(9-4)29-33(10-5)31-35/h19-20,22-23,25,28-31H,6-18,21,24,26-27H2,1-5H3/b20-19?,39-37+,40-38+.
What are the key properties of 6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine?
6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine has a molecular weight of 542.90 g/mol, XLogP of 12.28, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,5-diethylphenyl)-5-N-(2-dodec-3-enylphenyl)decane-5,6-diimine is sourced from PubChem (CID 87911467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).