N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride

C12H17Cl2FeN3 — CID 70014771

IUPACN-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride
SMILESCC/N=C/c1cc(C)cc(/C=N/CC)n1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C12H17N3.2ClH.Fe/c1-4-13-8-11-6-10(3)7-12(15-11)9-14-5-2;;;/h6-9H,4-5H2,1-3H3;2*1H;/q;;;+2/p-2/b13-8+,14-9+;;;
InChIKeyIOVVTOLAKOLRSP-REQNFQRASA-L
MW330.04 g/mol
LogP-3.73
Rot. Bonds4

About N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride

N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride (PubChem CID 70014771) has the molecular formula C12H17Cl2FeN3 and a molecular weight of 330.04 g/mol. Its IUPAC name is N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride.

Molecular Properties

Compound NameN-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride
PubChem CID70014771
Molecular FormulaC12H17Cl2FeN3
Molecular Weight330.04 g/mol
Exact Mass329.01
IUPAC NameN-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride
SMILESCC/N=C/c1cc(C)cc(/C=N/CC)n1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C12H17N3.2ClH.Fe/c1-4-13-8-11-6-10(3)7-12(15-11)9-14-5-2;;;/h6-9H,4-5H2,1-3H3;2*1H;/q;;;+2/p-2/b13-8+,14-9+;;;
InChIKeyIOVVTOLAKOLRSP-REQNFQRASA-L
XLogP-3.73
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.04
LogP ≤ 5-3.73
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 N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride?
The IUPAC name of N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride (CID 70014771) is N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride.
What is the SMILES notation for N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride?
The canonical SMILES for N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride is CC/N=C/c1cc(C)cc(/C=N/CC)n1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride?
The InChIKey is IOVVTOLAKOLRSP-REQNFQRASA-L. The full InChI is InChI=1S/C12H17N3.2ClH.Fe/c1-4-13-8-11-6-10(3)7-12(15-11)9-14-5-2;;;/h6-9H,4-5H2,1-3H3;2*1H;/q;;;+2/p-2/b13-8+,14-9+;;;.
What are the key properties of N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride?
N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride has a molecular weight of 330.04 g/mol, XLogP of -3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[6-(ethyliminomethyl)-4-methyl-2-pyridinyl]methanimine;iron(2+);dichloride is sourced from PubChem (CID 70014771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).