iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate

C37H40FeN12O7 — CID 139133632

IUPACiron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate
SMILESC(=N/CCN(CC/N=C/c1c[nH]c(-c2ccccc2)n1)CC/N=C/c1c[nH]c(-c2ccccc2)n1)\c1c[nH]c(-c2ccccc2)n1.CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe+2]
InChIInChI=1S/C36H36N10.CH4O.Fe.2NO3/c1-4-10-28(11-5-1)34-40-25-31(43-34)22-37-16-19-46(20-17-38-23-32-26-41-35(44-32)29-12-6-2-7-13-29)21-18-39-24-33-27-42-36(45-33)30-14-8-3-9-15-30;1-2;;2*2-1(3)4/h1-15,22-27H,16-21H2,(H,40,43)(H,41,44)(H,42,45);2H,1H3;;;/q;;+2;2*-1/b37-22+,38-23+,39-24+;;;;
InChIKeyPOXYBDYTJFXFFC-SQONWQNPSA-N
MW820.65 g/mol
LogP4.94
Rot. Bonds15

About iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate

iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate (PubChem CID 139133632) has the molecular formula C37H40FeN12O7 and a molecular weight of 820.65 g/mol. Its IUPAC name is iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate.

Molecular Properties

Compound Nameiron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate
PubChem CID139133632
Molecular FormulaC37H40FeN12O7
Molecular Weight820.65 g/mol
Exact Mass820.25
IUPAC Nameiron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate
SMILESC(=N/CCN(CC/N=C/c1c[nH]c(-c2ccccc2)n1)CC/N=C/c1c[nH]c(-c2ccccc2)n1)\c1c[nH]c(-c2ccccc2)n1.CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe+2]
InChIInChI=1S/C36H36N10.CH4O.Fe.2NO3/c1-4-10-28(11-5-1)34-40-25-31(43-34)22-37-16-19-46(20-17-38-23-32-26-41-35(44-32)29-12-6-2-7-13-29)21-18-39-24-33-27-42-36(45-33)30-14-8-3-9-15-30;1-2;;2*2-1(3)4/h1-15,22-27H,16-21H2,(H,40,43)(H,41,44)(H,42,45);2H,1H3;;;/q;;+2;2*-1/b37-22+,38-23+,39-24+;;;;
InChIKeyPOXYBDYTJFXFFC-SQONWQNPSA-N
XLogP4.94
TPSA278.99 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.65
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate?
The IUPAC name of iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate (CID 139133632) is iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate.
What is the SMILES notation for iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate?
The canonical SMILES for iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate is C(=N/CCN(CC/N=C/c1c[nH]c(-c2ccccc2)n1)CC/N=C/c1c[nH]c(-c2ccccc2)n1)\c1c[nH]c(-c2ccccc2)n1.CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe+2].
What is the InChIKey of iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate?
The InChIKey is POXYBDYTJFXFFC-SQONWQNPSA-N. The full InChI is InChI=1S/C36H36N10.CH4O.Fe.2NO3/c1-4-10-28(11-5-1)34-40-25-31(43-34)22-37-16-19-46(20-17-38-23-32-26-41-35(44-32)29-12-6-2-7-13-29)21-18-39-24-33-27-42-36(45-33)30-14-8-3-9-15-30;1-2;;2*2-1(3)4/h1-15,22-27H,16-21H2,(H,40,43)(H,41,44)(H,42,45);2H,1H3;;;/q;;+2;2*-1/b37-22+,38-23+,39-24+;;;;.
What are the key properties of iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate?
iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate has a molecular weight of 820.65 g/mol, XLogP of 4.94, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate is sourced from PubChem (CID 139133632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).