iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride

C36H49Cl2FeN3 — CID 173244477

IUPACiron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride
SMILESC/C(=N\c1c(C(C)C)cc(C)cc1C(C)C)c1cc(C)cc(/C(C)=N/c2c(C(C)C)cc(C)cc2C(C)C)n1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C36H49N3.2ClH.Fe/c1-20(2)29-14-24(9)15-30(21(3)4)35(29)37-27(12)33-18-26(11)19-34(39-33)28(13)38-36-31(22(5)6)16-25(10)17-32(36)23(7)8;;;/h14-23H,1-13H3;2*1H;/q;;;+2/p-2/b37-27+,38-28+;;;
InChIKeyXXHKYLCBNHHELP-XHYVCTQASA-L
MW650.56 g/mol
LogP4.79
Rot. Bonds8

About iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride

iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride (PubChem CID 173244477) has the molecular formula C36H49Cl2FeN3 and a molecular weight of 650.56 g/mol. Its IUPAC name is iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride.

Molecular Properties

Compound Nameiron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride
PubChem CID173244477
Molecular FormulaC36H49Cl2FeN3
Molecular Weight650.56 g/mol
Exact Mass649.27
IUPAC Nameiron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride
SMILESC/C(=N\c1c(C(C)C)cc(C)cc1C(C)C)c1cc(C)cc(/C(C)=N/c2c(C(C)C)cc(C)cc2C(C)C)n1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C36H49N3.2ClH.Fe/c1-20(2)29-14-24(9)15-30(21(3)4)35(29)37-27(12)33-18-26(11)19-34(39-33)28(13)38-36-31(22(5)6)16-25(10)17-32(36)23(7)8;;;/h14-23H,1-13H3;2*1H;/q;;;+2/p-2/b37-27+,38-28+;;;
InChIKeyXXHKYLCBNHHELP-XHYVCTQASA-L
XLogP4.79
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.56
LogP ≤ 54.79
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+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride?
The IUPAC name of iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride (CID 173244477) is iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride.
What is the SMILES notation for iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride?
The canonical SMILES for iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride is C/C(=N\c1c(C(C)C)cc(C)cc1C(C)C)c1cc(C)cc(/C(C)=N/c2c(C(C)C)cc(C)cc2C(C)C)n1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride?
The InChIKey is XXHKYLCBNHHELP-XHYVCTQASA-L. The full InChI is InChI=1S/C36H49N3.2ClH.Fe/c1-20(2)29-14-24(9)15-30(21(3)4)35(29)37-27(12)33-18-26(11)19-34(39-33)28(13)38-36-31(22(5)6)16-25(10)17-32(36)23(7)8;;;/h14-23H,1-13H3;2*1H;/q;;;+2/p-2/b37-27+,38-28+;;;.
What are the key properties of iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride?
iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride has a molecular weight of 650.56 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);N-[4-methyl-2,6-di(propan-2-yl)phenyl]-1-[4-methyl-6-[C-methyl-N-[4-methyl-2,6-di(propan-2-yl)phenyl]carbonimidoyl]-2-pyridinyl]ethanimine;dichloride is sourced from PubChem (CID 173244477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).