bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide

C40H48Fe2N6O8 — CID 139076139

About bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide

bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide (PubChem CID 139076139) has the molecular formula C40H48Fe2N6O8 and a molecular weight of 852.55 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide.

Molecular Properties

• Compound Name: bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide
• PubChem CID: 139076139
• Molecular Formula: C40H48Fe2N6O8
• Molecular Weight: 852.55 g/mol
• Exact Mass: 852.22
• IUPAC Name: bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide
• SMILES: CN(C)C=O.CN(C)C=O.[Fe+3].[Fe+3].[O-]c1ccccc1/C=N\CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\CCC/N=C/c1ccccc1[O-].[OH-].[OH-]
• InChI: InChI=1S/2C17H18N2O2.2C3H7NO.2Fe.2H2O/c2*20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21;2*1-4(2)3-5;;;;/h2*1-4,6-9,12-13,20-21H,5,10-11H2;2*3H,1-2H3;;;2*1H2/q;;;;2*+3;;/p-6/b2*18-12-,19-13+
• InChIKey: DTZYCVVPXNBGCE-VLYMDRKISA-H
• XLogP: 2.57
• TPSA: 242.30 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.55
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide?

The IUPAC name of bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide (CID 139076139) is bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide.

What is the SMILES notation for bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide?

The canonical SMILES for bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide is CN(C)C=O.CN(C)C=O.[Fe+3].[Fe+3].[O-]c1ccccc1/C=N\CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\CCC/N=C/c1ccccc1[O-].[OH-].[OH-].

What is the InChIKey of bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide?

The InChIKey is DTZYCVVPXNBGCE-VLYMDRKISA-H. The full InChI is InChI=1S/2C17H18N2O2.2C3H7NO.2Fe.2H2O/c2*20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21;2*1-4(2)3-5;;;;/h2*1-4,6-9,12-13,20-21H,5,10-11H2;2*3H,1-2H3;;;2*1H2/q;;;;2*+3;;/p-6/b2*18-12-,19-13+;;;;;;.

What are the key properties of bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide?

bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide has a molecular weight of 852.55 g/mol, XLogP of 2.57, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide is sourced from PubChem (CID 139076139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).