1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride

C21H18Cl4N3V-3 — CID 173243751

IUPAC1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride
SMILESC/C(=N\c1ccccc1)c1cc(Cl)cc(/C(C)=N/c2ccccc2)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C21H18ClN3.3ClH.V/c1-15(23-18-9-5-3-6-10-18)20-13-17(22)14-21(25-20)16(2)24-19-11-7-4-8-12-19;;;;/h3-14H,1-2H3;3*1H;/p-3/b23-15+,24-16+;;;;
InChIKeyFFFMPKHYKWYMCB-LBDSJRNRSA-K
MW505.15 g/mol
LogP-2.97
Rot. Bonds4

About 1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride

1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride (PubChem CID 173243751) has the molecular formula C21H18Cl4N3V-3 and a molecular weight of 505.15 g/mol. Its IUPAC name is 1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride.

Molecular Properties

Compound Name1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride
PubChem CID173243751
Molecular FormulaC21H18Cl4N3V-3
Molecular Weight505.15 g/mol
Exact Mass502.97
IUPAC Name1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride
SMILESC/C(=N\c1ccccc1)c1cc(Cl)cc(/C(C)=N/c2ccccc2)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C21H18ClN3.3ClH.V/c1-15(23-18-9-5-3-6-10-18)20-13-17(22)14-21(25-20)16(2)24-19-11-7-4-8-12-19;;;;/h3-14H,1-2H3;3*1H;/p-3/b23-15+,24-16+;;;;
InChIKeyFFFMPKHYKWYMCB-LBDSJRNRSA-K
XLogP-2.97
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.15
LogP ≤ 5-2.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride?
The IUPAC name of 1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride (CID 173243751) is 1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride.
What is the SMILES notation for 1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride?
The canonical SMILES for 1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride is C/C(=N\c1ccccc1)c1cc(Cl)cc(/C(C)=N/c2ccccc2)n1.[Cl-].[Cl-].[Cl-].[V].
What is the InChIKey of 1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride?
The InChIKey is FFFMPKHYKWYMCB-LBDSJRNRSA-K. The full InChI is InChI=1S/C21H18ClN3.3ClH.V/c1-15(23-18-9-5-3-6-10-18)20-13-17(22)14-21(25-20)16(2)24-19-11-7-4-8-12-19;;;;/h3-14H,1-2H3;3*1H;/p-3/b23-15+,24-16+;;;;.
What are the key properties of 1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride?
1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride has a molecular weight of 505.15 g/mol, XLogP of -2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(C-methyl-N-phenylcarbonimidoyl)-2-pyridinyl]-N-phenylethanimine;vanadium;trichloride is sourced from PubChem (CID 173243751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).