N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium

C20H27Cl3N2O2Ti+ — CID 20752303

IUPACN'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium
SMILESC1CC[OH+]C1.Cc1cccc(C)c1/N=C(\c1ccccc1)N(C)O.Cl[Ti](Cl)Cl
InChIInChI=1S/C16H18N2O.C4H8O.3ClH.Ti/c1-12-8-7-9-13(2)15(12)17-16(18(3)19)14-10-5-4-6-11-14;1-2-4-5-3-1;;;;/h4-11,19H,1-3H3;1-4H2;3*1H;/q;;;;;+3/p-2/b17-16+;;;;;
InChIKeyMIYQNOPRTOBNLO-YDTRVRFHSA-L
MW481.67 g/mol
LogP6.08
Rot. Bonds2

About N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium

N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium (PubChem CID 20752303) has the molecular formula C20H27Cl3N2O2Ti+ and a molecular weight of 481.67 g/mol. Its IUPAC name is N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium.

Molecular Properties

Compound NameN'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium
PubChem CID20752303
Molecular FormulaC20H27Cl3N2O2Ti+
Molecular Weight481.67 g/mol
Exact Mass480.06
IUPAC NameN'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium
SMILESC1CC[OH+]C1.Cc1cccc(C)c1/N=C(\c1ccccc1)N(C)O.Cl[Ti](Cl)Cl
InChIInChI=1S/C16H18N2O.C4H8O.3ClH.Ti/c1-12-8-7-9-13(2)15(12)17-16(18(3)19)14-10-5-4-6-11-14;1-2-4-5-3-1;;;;/h4-11,19H,1-3H3;1-4H2;3*1H;/q;;;;;+3/p-2/b17-16+;;;;;
InChIKeyMIYQNOPRTOBNLO-YDTRVRFHSA-L
XLogP6.08
TPSA48.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.67
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)benzamide;N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide
CID 157378283
N-(2,6-dimethylphenyl)ethanimidoyl chloride
CID 14927956
N-ditert-butylphosphanyl-N'-(2,6-dimethylphenyl)benzenecarboximidamide
CID 102227374
N-(2-chloro-6-methylphenyl)-1-[6-[N-(2-chloro-6-methylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;iron(2+);bis(methanidyl(trimethyl)silane)
CID 162451136
diphenyl N,N'-bis(2,6-dimethylphenyl)ethanediimidoselenoate
CID 86204980
N'-(2,6-dimethylphenyl)-3-diphenylphosphanylbenzenecarboximidamide
CID 142766272
1-[6-[N-(2-chloro-4,6-dimethylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-N-(2-chloro-6-methylphenyl)-1-phenylmethanimine
CID 162451109
2-(2,6-dimethylphenyl)guanidine chloride
CID 20543534
methyl N'-(2,6-dimethylphenyl)-N,N-dimethylcarbamimidothioate iodide
CID 45108865
dichloroiron;1-phenyl-1-[5-[C-phenyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]thiophen-2-yl]-N-(2,4,6-trimethylphenyl)methanimine
CID 22968219
1-amino-2-(2-chloro-6-methylphenyl)-3-phenylguanidine
CID 116515718
N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-4H-pyran-2-yl]ethanimine
CID 90442442

Frequently Asked Questions

What is the IUPAC name of N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium?
The IUPAC name of N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium (CID 20752303) is N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium.
What is the SMILES notation for N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium?
The canonical SMILES for N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium is C1CC[OH+]C1.Cc1cccc(C)c1/N=C(\c1ccccc1)N(C)O.Cl[Ti](Cl)Cl.
What is the InChIKey of N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium?
The InChIKey is MIYQNOPRTOBNLO-YDTRVRFHSA-L. The full InChI is InChI=1S/C16H18N2O.C4H8O.3ClH.Ti/c1-12-8-7-9-13(2)15(12)17-16(18(3)19)14-10-5-4-6-11-14;1-2-4-5-3-1;;;;/h4-11,19H,1-3H3;1-4H2;3*1H;/q;;;;;+3/p-2/b17-16+;;;;;.
What are the key properties of N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium?
N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium has a molecular weight of 481.67 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,6-dimethylphenyl)-N-hydroxy-N-methylbenzenecarboximidamide;oxolan-1-ium;trichlorotitanium is sourced from PubChem (CID 20752303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).