dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine

C21H31Cl2FeN4OP — CID 20702141

About dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine

dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine (PubChem CID 20702141) has the molecular formula C21H31Cl2FeN4OP and a molecular weight of 513.23 g/mol. Its IUPAC name is dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine
• PubChem CID: 20702141
• Molecular Formula: C21H31Cl2FeN4OP
• Molecular Weight: 513.23 g/mol
• Exact Mass: 512.10
• IUPAC Name: dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine
• SMILES: C/C(=N\c1c(C)cc(C)cc1C)c1ccc(/C(C)=N/P(N(C)C)N(C)C)o1.Cl[Fe]Cl
• InChI: InChI=1S/C21H31N4OP.2ClH.Fe/c1-14-12-15(2)21(16(3)13-14)22-17(4)19-10-11-20(26-19)18(5)23-27(24(6)7)25(8)9;;;/h10-13H,1-9H3;2*1H;/q;;;+2/p-2/b22-17+,23-18+
• InChIKey: SAMZFGIAGZGLFF-MVTFOQRWSA-L
• XLogP: 6.88
• TPSA: 44.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.23
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine?

The IUPAC name of dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine (CID 20702141) is dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine.

What is the SMILES notation for dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine?

The canonical SMILES for dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine is C/C(=N\c1c(C)cc(C)cc1C)c1ccc(/C(C)=N/P(N(C)C)N(C)C)o1.Cl[Fe]Cl.

What is the InChIKey of dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine?

The InChIKey is SAMZFGIAGZGLFF-MVTFOQRWSA-L. The full InChI is InChI=1S/C21H31N4OP.2ClH.Fe/c1-14-12-15(2)21(16(3)13-14)22-17(4)19-10-11-20(26-19)18(5)23-27(24(6)7)25(8)9;;;/h10-13H,1-9H3;2*1H;/q;;;+2/p-2/b22-17+,23-18+;;;.

What are the key properties of dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine?

dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine has a molecular weight of 513.23 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dichloroiron;N-[dimethylamino-[(E)-1-[5-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]furan-2-yl]ethylideneamino]phosphanyl]-N-methylmethanamine is sourced from PubChem (CID 20702141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).