tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+)

C25H42N4OZr — CID 139156798

IUPACtris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+)
SMILESC[N-]C.C[N-]C.C[N-]C.Cc1cccc(C)c1[N-][C@H](C)COc1c(C)cccc1C.[Zr+4]
InChIInChI=1S/C19H24NO.3C2H6N.Zr/c1-13-8-6-9-14(2)18(13)20-17(5)12-21-19-15(3)10-7-11-16(19)4;3*1-3-2;/h6-11,17H,12H2,1-5H3;3*1-2H3;/q4*-1;+4/t17-;;;;/m1..../s1
InChIKeyIWHUFTJWFHYDFY-GIZSFIMASA-N
MW505.86 g/mol
LogP7.25
Rot. Bonds5

About tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+)

tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+) (PubChem CID 139156798) has the molecular formula C25H42N4OZr and a molecular weight of 505.86 g/mol. Its IUPAC name is tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+).

Molecular Properties

Compound Nametris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+)
PubChem CID139156798
Molecular FormulaC25H42N4OZr
Molecular Weight505.86 g/mol
Exact Mass504.24
IUPAC Nametris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+)
SMILESC[N-]C.C[N-]C.C[N-]C.Cc1cccc(C)c1[N-][C@H](C)COc1c(C)cccc1C.[Zr+4]
InChIInChI=1S/C19H24NO.3C2H6N.Zr/c1-13-8-6-9-14(2)18(13)20-17(5)12-21-19-15(3)10-7-11-16(19)4;3*1-3-2;/h6-11,17H,12H2,1-5H3;3*1-2H3;/q4*-1;+4/t17-;;;;/m1..../s1
InChIKeyIWHUFTJWFHYDFY-GIZSFIMASA-N
XLogP7.25
TPSA65.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.86
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+) with MolForge

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Related Compounds

2-(2-isocyanopropoxy)-1,3-dimethylbenzene
CID 71319489
2-(2,2-diethoxyethoxy)-1,3-dimethylbenzene
CID 13416780
1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine
CID 123873902
2-(2-isocyanatopropoxy)-1,3-dimethylbenzene
CID 86004687
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium
CID 3064892
3-methyl-2-(2-methylpropoxy)aniline
CID 70699878
(2S)-1-(2,6-dimethylphenoxy)-N-[(2R)-1-methylsulfanylpropan-2-yl]propan-2-amine
CID 29185170
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide
CID 3064891
2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene
CID 64995498
(1R)-2-(2,6-dimethylphenoxy)-1-phenylethanamine
CID 10377047
1-[2-(2-hydroxypropoxy)-3-methylphenoxy]propan-2-ol
CID 139797710
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119745978

Frequently Asked Questions

What is the IUPAC name of tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+)?
The IUPAC name of tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+) (CID 139156798) is tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+).
What is the SMILES notation for tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+)?
The canonical SMILES for tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+) is C[N-]C.C[N-]C.C[N-]C.Cc1cccc(C)c1[N-][C@H](C)COc1c(C)cccc1C.[Zr+4].
What is the InChIKey of tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+)?
The InChIKey is IWHUFTJWFHYDFY-GIZSFIMASA-N. The full InChI is InChI=1S/C19H24NO.3C2H6N.Zr/c1-13-8-6-9-14(2)18(13)20-17(5)12-21-19-15(3)10-7-11-16(19)4;3*1-3-2;/h6-11,17H,12H2,1-5H3;3*1-2H3;/q4*-1;+4/t17-;;;;/m1..../s1.
What are the key properties of tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+)?
tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+) has a molecular weight of 505.86 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+) is sourced from PubChem (CID 139156798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).