2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron

C26H38FeN4O6 — CID 135456094

About 2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron

2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron (PubChem CID 135456094) has the molecular formula C26H38FeN4O6 and a molecular weight of 558.46 g/mol. Its IUPAC name is 2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron
• PubChem CID: 135456094
• Molecular Formula: C26H38FeN4O6
• Molecular Weight: 558.46 g/mol
• Exact Mass: 558.21
• IUPAC Name: 2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron
• SMILES: COc1cc(O)c(/C=N\CCCNCCNCCC/N=C/c2c(O)cc(OC)cc2OC)c(OC)c1.[Fe]
• InChI: InChI=1S/C26H38N4O6.Fe/c1-33-19-13-23(31)21(25(15-19)35-3)17-29-9-5-7-27-11-12-28-8-6-10-30-18-22-24(32)14-20(34-2)16-26(22)36-4;/h13-18,27-28,31-32H,5-12H2,1-4H3;/b29-17-,30-18+
• InChIKey: BHGWLMMOJGJGKM-RWSQMKIXSA-N
• XLogP: 2.63
• TPSA: 126.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.46
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron?

The IUPAC name of 2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron (CID 135456094) is 2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron.

What is the SMILES notation for 2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron?

The canonical SMILES for 2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron is COc1cc(O)c(/C=N\CCCNCCNCCC/N=C/c2c(O)cc(OC)cc2OC)c(OC)c1.[Fe].

What is the InChIKey of 2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron?

The InChIKey is BHGWLMMOJGJGKM-RWSQMKIXSA-N. The full InChI is InChI=1S/C26H38N4O6.Fe/c1-33-19-13-23(31)21(25(15-19)35-3)17-29-9-5-7-27-11-12-28-8-6-10-30-18-22-24(32)14-20(34-2)16-26(22)36-4;/h13-18,27-28,31-32H,5-12H2,1-4H3;/b29-17-,30-18+;.

What are the key properties of 2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron?

2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron has a molecular weight of 558.46 g/mol, XLogP of 2.63, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]-3,5-dimethoxyphenol;iron is sourced from PubChem (CID 135456094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).