iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride

C31H51Cl2FeN3 — CID 18441123

About iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride

iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride (PubChem CID 18441123) has the molecular formula C31H51Cl2FeN3 and a molecular weight of 592.52 g/mol. Its IUPAC name is iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride.

Molecular Properties

• Compound Name: iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride
• PubChem CID: 18441123
• Molecular Formula: C31H51Cl2FeN3
• Molecular Weight: 592.52 g/mol
• Exact Mass: 591.28
• IUPAC Name: iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride
• SMILES: Cc1cc(C(C)C)c(NCCN(C)CCNc2c(C(C)C)cc(C)cc2C(C)C)c(C(C)C)c1.[Cl-].[Cl-].[Fe+2]
• InChI: InChI=1S/C31H51N3.2ClH.Fe/c1-20(2)26-16-24(9)17-27(21(3)4)30(26)32-12-14-34(11)15-13-33-31-28(22(5)6)18-25(10)19-29(31)23(7)8;;;/h16-23,32-33H,12-15H2,1-11H3;2*1H;/q;;;+2/p-2
• InChIKey: OZVLITZWLWWTJS-UHFFFAOYSA-L
• XLogP: 2.26
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.52
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride?

The IUPAC name of iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride (CID 18441123) is iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride.

What is the SMILES notation for iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride?

The canonical SMILES for iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride is Cc1cc(C(C)C)c(NCCN(C)CCNc2c(C(C)C)cc(C)cc2C(C)C)c(C(C)C)c1.[Cl-].[Cl-].[Fe+2].

What is the InChIKey of iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride?

The InChIKey is OZVLITZWLWWTJS-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H51N3.2ClH.Fe/c1-20(2)26-16-24(9)17-27(21(3)4)30(26)32-12-14-34(11)15-13-33-31-28(22(5)6)18-25(10)19-29(31)23(7)8;;;/h16-23,32-33H,12-15H2,1-11H3;2*1H;/q;;;+2/p-2.

What are the key properties of iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride?

iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride has a molecular weight of 592.52 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);N'-methyl-N'-[2-[4-methyl-2,6-di(propan-2-yl)anilino]ethyl]-N-[4-methyl-2,6-di(propan-2-yl)phenyl]ethane-1,2-diamine;dichloride is sourced from PubChem (CID 18441123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).