2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel

C26H37N2NiO2- — CID 158389511

IUPAC2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel
SMILESCC(=N\c1cc(C)ccc1C)/C(C)=N/c1cc(C)ccc1C.COC(=O)C(C)C.[CH3-].[Ni]
InChIInChI=1S/C20H24N2.C5H10O2.CH3.Ni/c1-13-7-9-15(3)19(11-13)21-17(5)18(6)22-20-12-14(2)8-10-16(20)4;1-4(2)5(6)7-3;;/h7-12H,1-6H3;4H,1-3H3;1H3;/q;;-1;/b21-17+,22-18+;;;
InChIKeyIFBJXWIDXZWSGE-GMLGPFLOSA-N
MW468.29 g/mol
LogP7.07
Rot. Bonds4

About 2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel

2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel (PubChem CID 158389511) has the molecular formula C26H37N2NiO2- and a molecular weight of 468.29 g/mol. Its IUPAC name is 2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel.

Molecular Properties

Compound Name2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel
PubChem CID158389511
Molecular FormulaC26H37N2NiO2-
Molecular Weight468.29 g/mol
Exact Mass467.22
IUPAC Name2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel
SMILESCC(=N\c1cc(C)ccc1C)/C(C)=N/c1cc(C)ccc1C.COC(=O)C(C)C.[CH3-].[Ni]
InChIInChI=1S/C20H24N2.C5H10O2.CH3.Ni/c1-13-7-9-15(3)19(11-13)21-17(5)18(6)22-20-12-14(2)8-10-16(20)4;1-4(2)5(6)7-3;;/h7-12H,1-6H3;4H,1-3H3;1H3;/q;;-1;/b21-17+,22-18+;;;
InChIKeyIFBJXWIDXZWSGE-GMLGPFLOSA-N
XLogP7.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.29
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-(2,5-dimethylphenyl)propanimidate
CID 134963742
4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one
CID 123348814
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one
CID 142909705
N'-(2-fluoro-5-methylphenyl)-2-methylpropanimidamide
CID 63179047
N'-(2,5-dimethylphenyl)-2,2-dimethylpropanimidamide
CID 63178280
methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride
CID 162718017
methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62393854
2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776164
methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227
methyl 2-methylpropanoate;titanium
CID 174633551
methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate
CID 82477379

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel?
The IUPAC name of 2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel (CID 158389511) is 2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel.
What is the SMILES notation for 2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel?
The canonical SMILES for 2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel is CC(=N\c1cc(C)ccc1C)/C(C)=N/c1cc(C)ccc1C.COC(=O)C(C)C.[CH3-].[Ni].
What is the InChIKey of 2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel?
The InChIKey is IFBJXWIDXZWSGE-GMLGPFLOSA-N. The full InChI is InChI=1S/C20H24N2.C5H10O2.CH3.Ni/c1-13-7-9-15(3)19(11-13)21-17(5)18(6)22-20-12-14(2)8-10-16(20)4;1-4(2)5(6)7-3;;/h7-12H,1-6H3;4H,1-3H3;1H3;/q;;-1;/b21-17+,22-18+;;;.
What are the key properties of 2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel?
2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel has a molecular weight of 468.29 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel is sourced from PubChem (CID 158389511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).