1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride

C27H31Cl3N3V-3 — CID 173243756

IUPAC1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/c2c(C)cc(C)cc2C)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C27H31N3.3ClH.V/c1-16-12-18(3)26(19(4)13-16)28-22(7)24-10-9-11-25(30-24)23(8)29-27-20(5)14-17(2)15-21(27)6;;;;/h9-15H,1-8H3;3*1H;/p-3/b28-22+,29-23+;;;;
InChIKeyCTKARJRPYBNGNJ-VAQHZVHESA-K
MW554.87 g/mol
LogP-1.78
Rot. Bonds4

About 1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride

1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride (PubChem CID 173243756) has the molecular formula C27H31Cl3N3V-3 and a molecular weight of 554.87 g/mol. Its IUPAC name is 1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride.

Molecular Properties

Compound Name1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride
PubChem CID173243756
Molecular FormulaC27H31Cl3N3V-3
Molecular Weight554.87 g/mol
Exact Mass553.10
IUPAC Name1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride
SMILESC/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/c2c(C)cc(C)cc2C)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C27H31N3.3ClH.V/c1-16-12-18(3)26(19(4)13-16)28-22(7)24-10-9-11-25(30-24)23(8)29-27-20(5)14-17(2)15-21(27)6;;;;/h9-15H,1-8H3;3*1H;/p-3/b28-22+,29-23+;;;;
InChIKeyCTKARJRPYBNGNJ-VAQHZVHESA-K
XLogP-1.78
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.87
LogP ≤ 5-1.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride?
The IUPAC name of 1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride (CID 173243756) is 1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride.
What is the SMILES notation for 1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride?
The canonical SMILES for 1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride is C/C(=N\c1c(C)cc(C)cc1C)c1cccc(/C(C)=N/c2c(C)cc(C)cc2C)n1.[Cl-].[Cl-].[Cl-].[V].
What is the InChIKey of 1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride?
The InChIKey is CTKARJRPYBNGNJ-VAQHZVHESA-K. The full InChI is InChI=1S/C27H31N3.3ClH.V/c1-16-12-18(3)26(19(4)13-16)28-22(7)24-10-9-11-25(30-24)23(8)29-27-20(5)14-17(2)15-21(27)6;;;;/h9-15H,1-8H3;3*1H;/p-3/b28-22+,29-23+;;;;.
What are the key properties of 1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride?
1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride has a molecular weight of 554.87 g/mol, XLogP of -1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-trimethylphenyl)ethanimine;vanadium;trichloride is sourced from PubChem (CID 173243756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).