iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride

C29H23Cl2FeN3 — CID 22482894

IUPACiron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride
SMILESC/C(=N\c1cccc2ccccc12)c1cccc(/C(C)=N/c2cccc3ccccc23)n1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C29H23N3.2ClH.Fe/c1-20(30-28-18-7-12-22-10-3-5-14-24(22)28)26-16-9-17-27(32-26)21(2)31-29-19-8-13-23-11-4-6-15-25(23)29;;;/h3-19H,1-2H3;2*1H;/q;;;+2/p-2/b30-20+,31-21+;;;
InChIKeyYXCPAXQLIANHAK-UKRCUSNJSA-L
MW540.28 g/mol
LogP1.67
Rot. Bonds4

About iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride

iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride (PubChem CID 22482894) has the molecular formula C29H23Cl2FeN3 and a molecular weight of 540.28 g/mol. Its IUPAC name is iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride.

Molecular Properties

Compound Nameiron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride
PubChem CID22482894
Molecular FormulaC29H23Cl2FeN3
Molecular Weight540.28 g/mol
Exact Mass539.06
IUPAC Nameiron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride
SMILESC/C(=N\c1cccc2ccccc12)c1cccc(/C(C)=N/c2cccc3ccccc23)n1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C29H23N3.2ClH.Fe/c1-20(30-28-18-7-12-22-10-3-5-14-24(22)28)26-16-9-17-27(32-26)21(2)31-29-19-8-13-23-11-4-6-15-25(23)29;;;/h3-19H,1-2H3;2*1H;/q;;;+2/p-2/b30-20+,31-21+;;;
InChIKeyYXCPAXQLIANHAK-UKRCUSNJSA-L
XLogP1.67
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.28
LogP ≤ 51.67
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-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride?
The IUPAC name of iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride (CID 22482894) is iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride.
What is the SMILES notation for iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride?
The canonical SMILES for iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride is C/C(=N\c1cccc2ccccc12)c1cccc(/C(C)=N/c2cccc3ccccc23)n1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride?
The InChIKey is YXCPAXQLIANHAK-UKRCUSNJSA-L. The full InChI is InChI=1S/C29H23N3.2ClH.Fe/c1-20(30-28-18-7-12-22-10-3-5-14-24(22)28)26-16-9-17-27(32-26)21(2)31-29-19-8-13-23-11-4-6-15-25(23)29;;;/h3-19H,1-2H3;2*1H;/q;;;+2/p-2/b30-20+,31-21+;;;.
What are the key properties of iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride?
iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride has a molecular weight of 540.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride is sourced from PubChem (CID 22482894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).