1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine

C36H52N2 — CID 91101364

IUPAC1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine
SMILESCCCCCCCCCCC#CCCc1ccccc1/N=C(/C=N/c1ccc(CC)c(CC)c1)CCCC
InChIInChI=1S/C36H52N2/c1-5-9-11-12-13-14-15-16-17-18-19-20-23-33-24-21-22-26-36(33)38-35(25-10-6-2)30-37-34-28-27-31(7-3)32(8-4)29-34/h21-22,24,26-30H,5-17,20,23,25H2,1-4H3/b37-30+,38-35+
InChIKeyCWMYCUSEVSLDAT-KADNGWFTSA-N
MW512.83 g/mol
LogP10.94
Rot. Bonds18

About 1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine

1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine (PubChem CID 91101364) has the molecular formula C36H52N2 and a molecular weight of 512.83 g/mol. Its IUPAC name is 1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine.

Molecular Properties

Compound Name1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine
PubChem CID91101364
Molecular FormulaC36H52N2
Molecular Weight512.83 g/mol
Exact Mass512.41
IUPAC Name1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine
SMILESCCCCCCCCCCC#CCCc1ccccc1/N=C(/C=N/c1ccc(CC)c(CC)c1)CCCC
InChIInChI=1S/C36H52N2/c1-5-9-11-12-13-14-15-16-17-18-19-20-23-33-24-21-22-26-36(33)38-35(25-10-6-2)30-37-34-28-27-31(7-3)32(8-4)29-34/h21-22,24,26-30H,5-17,20,23,25H2,1-4H3/b37-30+,38-35+
InChIKeyCWMYCUSEVSLDAT-KADNGWFTSA-N
XLogP10.94
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.83
LogP ≤ 510.94
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
1-N,2-N-bis(2-hept-4-ynylphenyl)hexane-1,2-diimine
CID 87912018
1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080
5-N,6-N-bis(2-hexacos-3-ynylphenyl)undecane-5,6-diimine
CID 87875951
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-tetradec-3-enylphenyl)decane-1,2-diimine
CID 87910782
1-N,2-N-bis(2-heptacos-3-enylphenyl)heptane-1,2-diimine
CID 87911177
N,N'-bis(2-octacos-3-ynylphenyl)ethane-1,2-diimine;nickel
CID 87910880
1-N,2-N-bis(3-octadec-1-ynylphenyl)heptane-1,2-diimine
CID 87910610
5-N,6-N-bis(2-octacos-4-ynylphenyl)undecane-5,6-diimine
CID 87876706

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine?
The IUPAC name of 1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine (CID 91101364) is 1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine.
What is the SMILES notation for 1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine?
The canonical SMILES for 1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine is CCCCCCCCCCC#CCCc1ccccc1/N=C(/C=N/c1ccc(CC)c(CC)c1)CCCC.
What is the InChIKey of 1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine?
The InChIKey is CWMYCUSEVSLDAT-KADNGWFTSA-N. The full InChI is InChI=1S/C36H52N2/c1-5-9-11-12-13-14-15-16-17-18-19-20-23-33-24-21-22-26-36(33)38-35(25-10-6-2)30-37-34-28-27-31(7-3)32(8-4)29-34/h21-22,24,26-30H,5-17,20,23,25H2,1-4H3/b37-30+,38-35+.
What are the key properties of 1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine?
1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine has a molecular weight of 512.83 g/mol, XLogP of 10.94, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine is sourced from PubChem (CID 91101364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).