iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride

C20H17Cl2FeN3 — CID 70013505

IUPACiron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride
SMILESCc1cc(/C=N/c2ccccc2)nc(/C=N/c2ccccc2)c1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C20H17N3.2ClH.Fe/c1-16-12-19(14-21-17-8-4-2-5-9-17)23-20(13-16)15-22-18-10-6-3-7-11-18;;;/h2-15H,1H3;2*1H;/q;;;+2/p-2/b21-14+,22-15+;;;
InChIKeyYYJKCJCLLIBHLD-YMZCCZLVSA-L
MW426.13 g/mol
LogP-1.10
Rot. Bonds4

About iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride

iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride (PubChem CID 70013505) has the molecular formula C20H17Cl2FeN3 and a molecular weight of 426.13 g/mol. Its IUPAC name is iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride.

Molecular Properties

Compound Nameiron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride
PubChem CID70013505
Molecular FormulaC20H17Cl2FeN3
Molecular Weight426.13 g/mol
Exact Mass425.01
IUPAC Nameiron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride
SMILESCc1cc(/C=N/c2ccccc2)nc(/C=N/c2ccccc2)c1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C20H17N3.2ClH.Fe/c1-16-12-19(14-21-17-8-4-2-5-9-17)23-20(13-16)15-22-18-10-6-3-7-11-18;;;/h2-15H,1H3;2*1H;/q;;;+2/p-2/b21-14+,22-15+;;;
InChIKeyYYJKCJCLLIBHLD-YMZCCZLVSA-L
XLogP-1.10
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.13
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride?
The IUPAC name of iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride (CID 70013505) is iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride.
What is the SMILES notation for iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride?
The canonical SMILES for iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride is Cc1cc(/C=N/c2ccccc2)nc(/C=N/c2ccccc2)c1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride?
The InChIKey is YYJKCJCLLIBHLD-YMZCCZLVSA-L. The full InChI is InChI=1S/C20H17N3.2ClH.Fe/c1-16-12-19(14-21-17-8-4-2-5-9-17)23-20(13-16)15-22-18-10-6-3-7-11-18;;;/h2-15H,1H3;2*1H;/q;;;+2/p-2/b21-14+,22-15+;;;.
What are the key properties of iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride?
iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride has a molecular weight of 426.13 g/mol, XLogP of -1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);1-[4-methyl-6-(phenyliminomethyl)-2-pyridinyl]-N-phenylmethanimine;dichloride is sourced from PubChem (CID 70013505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).