1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine

C50H80N2 — CID 87910782

IUPAC1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine
SMILESCCCCCCCCCCC=CCCc1ccccc1/N=C/C(CCCCCCCC)=N/c1ccccc1CCC=CCCCCCCCCCC
InChIInChI=1S/C50H80N2/c1-4-7-10-13-16-18-20-22-24-26-28-31-38-46-40-34-36-43-49(46)51-45-48(42-33-30-15-12-9-6-3)52-50-44-37-35-41-47(50)39-32-29-27-25-23-21-19-17-14-11-8-5-2/h26-29,34-37,40-41,43-45H,4-25,30-33,38-39,42H2,1-3H3/b28-26?,29-27?,51-45+,52-48+
InChIKeyKXKOUCCLITUVJB-VBXBNEGISA-N
MW709.20 g/mol
LogP16.95
Rot. Bonds34

About 1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine

1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine (PubChem CID 87910782) has the molecular formula C50H80N2 and a molecular weight of 709.20 g/mol. Its IUPAC name is 1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine
PubChem CID87910782
Molecular FormulaC50H80N2
Molecular Weight709.20 g/mol
Exact Mass708.63
IUPAC Name1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine
SMILESCCCCCCCCCCC=CCCc1ccccc1/N=C/C(CCCCCCCC)=N/c1ccccc1CCC=CCCCCCCCCCC
InChIInChI=1S/C50H80N2/c1-4-7-10-13-16-18-20-22-24-26-28-31-38-46-40-34-36-43-49(46)51-45-48(42-33-30-15-12-9-6-3)52-50-44-37-35-41-47(50)39-32-29-27-25-23-21-19-17-14-11-8-5-2/h26-29,34-37,40-41,43-45H,4-25,30-33,38-39,42H2,1-3H3/b28-26?,29-27?,51-45+,52-48+
InChIKeyKXKOUCCLITUVJB-VBXBNEGISA-N
XLogP16.95
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.20
LogP ≤ 516.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine
CID 87911177
1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
CID 87874635
1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
CID 87911160
1-N,2-N-bis(2-hex-3-enylphenyl)hexane-1,2-diimine
CID 173191350
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-heptacos-3-enylphenyl)decane-5,6-diimine
CID 87911315
1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
CID 87912203
1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
CID 87875299
5-N,6-N-bis(2-hexadec-4-enylphenyl)undecane-5,6-diimine;nickel
CID 87876442
1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
CID 87912018

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine (CID 87910782) is 1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine is CCCCCCCCCCC=CCCc1ccccc1/N=C/C(CCCCCCCC)=N/c1ccccc1CCC=CCCCCCCCCCC.
What is the InChIKey of 1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine?
The InChIKey is KXKOUCCLITUVJB-VBXBNEGISA-N. The full InChI is InChI=1S/C50H80N2/c1-4-7-10-13-16-18-20-22-24-26-28-31-38-46-40-34-36-43-49(46)51-45-48(42-33-30-15-12-9-6-3)52-50-44-37-35-41-47(50)39-32-29-27-25-23-21-19-17-14-11-8-5-2/h26-29,34-37,40-41,43-45H,4-25,30-33,38-39,42H2,1-3H3/b28-26?,29-27?,51-45+,52-48+.
What are the key properties of 1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine?
1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine has a molecular weight of 709.20 g/mol, XLogP of 16.95, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(2-tetradec-3-enylphenyl)decane-1,2-diimine is sourced from PubChem (CID 87910782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).