N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel

C28H42N4Ni — CID 87912156

IUPACN-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel
SMILESCCCCCCCCC(/C=N/c1ccc(C)cc1NCC)=N\c1ccc(C)cc1NCC.[Ni]
InChIInChI=1S/C28H42N4.Ni/c1-6-9-10-11-12-13-14-24(32-26-18-16-23(5)20-28(26)30-8-3)21-31-25-17-15-22(4)19-27(25)29-7-2;/h15-21,29-30H,6-14H2,1-5H3;/b31-21+,32-24+;
InChIKeyVCUWRGVCLGBAGO-IIPPTFEWSA-N
MW493.37 g/mol
LogP8.39
Rot. Bonds14

About N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel

N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel (PubChem CID 87912156) has the molecular formula C28H42N4Ni and a molecular weight of 493.37 g/mol. Its IUPAC name is N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel.

Molecular Properties

Compound NameN-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel
PubChem CID87912156
Molecular FormulaC28H42N4Ni
Molecular Weight493.37 g/mol
Exact Mass492.28
IUPAC NameN-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel
SMILESCCCCCCCCC(/C=N/c1ccc(C)cc1NCC)=N\c1ccc(C)cc1NCC.[Ni]
InChIInChI=1S/C28H42N4.Ni/c1-6-9-10-11-12-13-14-24(32-26-18-16-23(5)20-28(26)30-8-3)21-31-25-17-15-22(4)19-27(25)29-7-2;/h15-21,29-30H,6-14H2,1-5H3;/b31-21+,32-24+;
InChIKeyVCUWRGVCLGBAGO-IIPPTFEWSA-N
XLogP8.39
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.37
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080
1-N,2-N-bis(3,5-dipropylphenyl)pentadecane-1,2-diimine
CID 87910663
1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
CID 87911667
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
1-N,2-N-bis[2-[(E)-dodec-4-enyl]phenyl]hexane-1,2-diimine;nickel
CID 87911160
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
1-N,2-N-bis(2-tridec-4-ynylphenyl)hexane-1,2-diimine;nickel
CID 87875299
1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+)
CID 158680156
1-N,2-N-bis[2-[(E)-tricos-3-enyl]phenyl]hexane-1,2-diimine
CID 87874635
1-N,2-N-bis(2-tetracos-4-ynylphenyl)hexane-1,2-diimine;palladium
CID 87912203
1-N,2-N-bis(4-henicos-1-enylphenyl)heptane-1,2-diimine;nickel
CID 173191390

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel?
The IUPAC name of N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel (CID 87912156) is N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel.
What is the SMILES notation for N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel?
The canonical SMILES for N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel is CCCCCCCCC(/C=N/c1ccc(C)cc1NCC)=N\c1ccc(C)cc1NCC.[Ni].
What is the InChIKey of N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel?
The InChIKey is VCUWRGVCLGBAGO-IIPPTFEWSA-N. The full InChI is InChI=1S/C28H42N4.Ni/c1-6-9-10-11-12-13-14-24(32-26-18-16-23(5)20-28(26)30-8-3)21-31-25-17-15-22(4)19-27(25)29-7-2;/h15-21,29-30H,6-14H2,1-5H3;/b31-21+,32-24+;.
What are the key properties of N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel?
N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel has a molecular weight of 493.37 g/mol, XLogP of 8.39, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel is sourced from PubChem (CID 87912156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).