[2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+)

C26H44N6Zr — CID 139100173

IUPAC[2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+)
SMILESC[N-]C.C[N-]C.C[N-]C.Cc1cccc(C)c1/N=C(/C[N-]c1c(C)cccc1C)N(C)C.[Zr+4]
InChIInChI=1S/C20H26N3.3C2H6N.Zr/c1-14-9-7-10-15(2)19(14)21-13-18(23(5)6)22-20-16(3)11-8-12-17(20)4;3*1-3-2;/h7-12H,13H2,1-6H3;3*1-2H3;/q4*-1;+4/b22-18-;;;;
InChIKeyFAZOHHQURRNGLE-BLJMMOSVSA-N
MW531.90 g/mol
LogP7.07
Rot. Bonds4

About [2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+)

[2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+) (PubChem CID 139100173) has the molecular formula C26H44N6Zr and a molecular weight of 531.90 g/mol. Its IUPAC name is [2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+).

Molecular Properties

Compound Name[2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+)
PubChem CID139100173
Molecular FormulaC26H44N6Zr
Molecular Weight531.90 g/mol
Exact Mass530.27
IUPAC Name[2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+)
SMILESC[N-]C.C[N-]C.C[N-]C.Cc1cccc(C)c1/N=C(/C[N-]c1c(C)cccc1C)N(C)C.[Zr+4]
InChIInChI=1S/C20H26N3.3C2H6N.Zr/c1-14-9-7-10-15(2)19(14)21-13-18(23(5)6)22-20-16(3)11-8-12-17(20)4;3*1-3-2;/h7-12H,13H2,1-6H3;3*1-2H3;/q4*-1;+4/b22-18-;;;;
InChIKeyFAZOHHQURRNGLE-BLJMMOSVSA-N
XLogP7.07
TPSA72.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.90
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide
CID 45108865
bis(dimethylazanide);(2,6-dimethylphenyl)-[2-[(2,6-dimethylphenyl)azanidyl-dimethylsilyl]ethyl-dimethylsilyl]azanide;zirconium(4+)
CID 10918753
(2,6-dimethylphenyl)-[4-(2,6-dimethylphenyl)iminopentan-2-yl]azanide
CID 102509791
2-(2,6-dimethylphenyl)guanidine chloride
CID 20543534
N-(2,6-dimethylphenyl)ethanimidoyl chloride
CID 14927956
bis([C-(4-bromophenyl)-N-(2,6-dimethylphenyl)carbonimidoyl]-(2,6-dimethylphenyl)azanide);bis(copper(1+))
CID 139118896
methyl N-(2,6-dimethylphenyl)-2-(ethylamino)ethanimidate
CID 135213463
carbanide;(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)iminopent-2-en-2-yl]azanide;palladium(2+);triethylphosphane
CID 50907029
carbanide;(2,6-dimethylphenyl)-[4-(2,6-dimethylphenyl)iminopent-2-en-2-yl]azanide;palladium(2+);triethylphosphane
CID 146156712
dicopper;bis((2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)imino-1,1,1,5,5,5-hexafluoropent-2-en-2-yl]azanide);dihydroxide
CID 139126708
methyl N'-(2,6-dimethylphenyl)-N-[[N-(2,6-dimethylphenyl)-C-methylsulfanylcarbonimidoyl]amino]carbamimidothioate
CID 137436477
cobalt;(2,6-dimethylphenyl)-[(Z)-4-(2,6-dimethylphenyl)iminopent-2-en-2-yl]azanide;toluene
CID 139119034

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+)?
The IUPAC name of [2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+) (CID 139100173) is [2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+).
What is the SMILES notation for [2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+)?
The canonical SMILES for [2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+) is C[N-]C.C[N-]C.C[N-]C.Cc1cccc(C)c1/N=C(/C[N-]c1c(C)cccc1C)N(C)C.[Zr+4].
What is the InChIKey of [2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+)?
The InChIKey is FAZOHHQURRNGLE-BLJMMOSVSA-N. The full InChI is InChI=1S/C20H26N3.3C2H6N.Zr/c1-14-9-7-10-15(2)19(14)21-13-18(23(5)6)22-20-16(3)11-8-12-17(20)4;3*1-3-2;/h7-12H,13H2,1-6H3;3*1-2H3;/q4*-1;+4/b22-18-;;;;.
What are the key properties of [2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+)?
[2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+) has a molecular weight of 531.90 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-(2,6-dimethylphenyl)iminoethyl]-(2,6-dimethylphenyl)azanide;tris(dimethylazanide);zirconium(4+) is sourced from PubChem (CID 139100173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).