carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane

C20H34NNiO2- — CID 159826802

IUPACcarbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane
SMILESCCC.COC(=O)/C(C)=N/c1c(C(C)C)cccc1C(C)C.[CH3-].[Ni]
InChIInChI=1S/C16H23NO2.C3H8.CH3.Ni/c1-10(2)13-8-7-9-14(11(3)4)15(13)17-12(5)16(18)19-6;1-3-2;;/h7-11H,1-6H3;3H2,1-2H3;1H3;/q;;-1;/b17-12+;;;
InChIKeyWOTKRXIVVWAKQA-DPSBJRLESA-N
MW379.19 g/mol
LogP6.06
Rot. Bonds4

About carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane

carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane (PubChem CID 159826802) has the molecular formula C20H34NNiO2- and a molecular weight of 379.19 g/mol. Its IUPAC name is carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane.

Molecular Properties

Compound Namecarbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane
PubChem CID159826802
Molecular FormulaC20H34NNiO2-
Molecular Weight379.19 g/mol
Exact Mass378.19
IUPAC Namecarbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane
SMILESCCC.COC(=O)/C(C)=N/c1c(C(C)C)cccc1C(C)C.[CH3-].[Ni]
InChIInChI=1S/C16H23NO2.C3H8.CH3.Ni/c1-10(2)13-8-7-9-14(11(3)4)15(13)17-12(5)16(18)19-6;1-3-2;;/h7-11H,1-6H3;3H2,1-2H3;1H3;/q;;-1;/b17-12+;;;
InChIKeyWOTKRXIVVWAKQA-DPSBJRLESA-N
XLogP6.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.19
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;carbanide;nickel monohydride
CID 59870067
2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
CID 87861081
CID 58715155
CID 58715155
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel
CID 139170937
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene
CID 139138147
ethyl N-[2,6-di(propan-2-yl)phenyl]ethanimidate
CID 139084602
3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pentane-2,4-dione
CID 102209493
tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane
CID 159140648
6-[2,6-di(propan-2-yl)phenyl]imino-4-ethylheptan-2-one
CID 139343054
N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
3-N,5-N-bis[2,6-di(propan-2-yl)phenyl]-4-methylheptane-3,5-diimine
CID 126613596
bis(dibromopalladium);3-N-[2,6-di(propan-2-yl)phenyl]-2-N-[4-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]-2,3,5,6-tetramethylphenyl]butane-2,3-diimine
CID 20750698

Frequently Asked Questions

What is the IUPAC name of carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane?
The IUPAC name of carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane (CID 159826802) is carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane.
What is the SMILES notation for carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane?
The canonical SMILES for carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane is CCC.COC(=O)/C(C)=N/c1c(C(C)C)cccc1C(C)C.[CH3-].[Ni].
What is the InChIKey of carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane?
The InChIKey is WOTKRXIVVWAKQA-DPSBJRLESA-N. The full InChI is InChI=1S/C16H23NO2.C3H8.CH3.Ni/c1-10(2)13-8-7-9-14(11(3)4)15(13)17-12(5)16(18)19-6;1-3-2;;/h7-11H,1-6H3;3H2,1-2H3;1H3;/q;;-1;/b17-12+;;;.
What are the key properties of carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane?
carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane has a molecular weight of 379.19 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;methyl 2-[2,6-di(propan-2-yl)phenyl]iminopropanoate;nickel;propane is sourced from PubChem (CID 159826802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).