bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+)

C22H33N3OTi — CID 23579022

IUPACbis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+)
SMILESC[N-]C.C[N-]C.Cc1cc(C)c(/C=N\c2cc(C)cc(C)c2O)c(C)c1.[Ti+2]
InChIInChI=1S/C18H21NO.2C2H6N.Ti/c1-11-6-13(3)16(14(4)7-11)10-19-17-9-12(2)8-15(5)18(17)20;2*1-3-2;/h6-10,20H,1-5H3;2*1-2H3;/q;2*-1;+2/b19-10-;;;
InChIKeyCXUCTOHMJYEUKP-UKTXRYPKSA-N
MW403.39 g/mol
LogP5.92
Rot. Bonds2

About bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+)

bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+) (PubChem CID 23579022) has the molecular formula C22H33N3OTi and a molecular weight of 403.39 g/mol. Its IUPAC name is bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+).

Molecular Properties

Compound Namebis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+)
PubChem CID23579022
Molecular FormulaC22H33N3OTi
Molecular Weight403.39 g/mol
Exact Mass403.21
IUPAC Namebis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+)
SMILESC[N-]C.C[N-]C.Cc1cc(C)c(/C=N\c2cc(C)cc(C)c2O)c(C)c1.[Ti+2]
InChIInChI=1S/C18H21NO.2C2H6N.Ti/c1-11-6-13(3)16(14(4)7-11)10-19-17-9-12(2)8-15(5)18(17)20;2*1-3-2;/h6-10,20H,1-5H3;2*1-2H3;/q;2*-1;+2/b19-10-;;;
InChIKeyCXUCTOHMJYEUKP-UKTXRYPKSA-N
XLogP5.92
TPSA60.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+)?
The IUPAC name of bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+) (CID 23579022) is bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+).
What is the SMILES notation for bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+)?
The canonical SMILES for bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+) is C[N-]C.C[N-]C.Cc1cc(C)c(/C=N\c2cc(C)cc(C)c2O)c(C)c1.[Ti+2].
What is the InChIKey of bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+)?
The InChIKey is CXUCTOHMJYEUKP-UKTXRYPKSA-N. The full InChI is InChI=1S/C18H21NO.2C2H6N.Ti/c1-11-6-13(3)16(14(4)7-11)10-19-17-9-12(2)8-15(5)18(17)20;2*1-3-2;/h6-10,20H,1-5H3;2*1-2H3;/q;2*-1;+2/b19-10-;;;.
What are the key properties of bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+)?
bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+) has a molecular weight of 403.39 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethylazanide);2,4-dimethyl-6-[(2,4,6-trimethylphenyl)methylideneamino]phenol;titanium(2+) is sourced from PubChem (CID 23579022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).