iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)

C20H26FeN6O6+3 — CID 135459871

IUPACiron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
SMILESCNCC/N=C/c1cc([N+](=O)[O-])ccc1O.CNCC/N=C/c1cc([N+](=O)[O-])ccc1O.[Fe+3]
InChIInChI=1S/2C10H13N3O3.Fe/c2*1-11-4-5-12-7-8-6-9(13(15)16)2-3-10(8)14;/h2*2-3,6-7,11,14H,4-5H2,1H3;/q;;+3/b2*12-7+;
InChIKeyQLVKWUPPMONNDI-PZNGMHCYSA-N
MW502.31 g/mol
LogP1.87
Rot. Bonds10

About iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)

iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol) (PubChem CID 135459871) has the molecular formula C20H26FeN6O6+3 and a molecular weight of 502.31 g/mol. Its IUPAC name is iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol).

Molecular Properties

Compound Nameiron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
PubChem CID135459871
Molecular FormulaC20H26FeN6O6+3
Molecular Weight502.31 g/mol
Exact Mass502.12
IUPAC Nameiron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
SMILESCNCC/N=C/c1cc([N+](=O)[O-])ccc1O.CNCC/N=C/c1cc([N+](=O)[O-])ccc1O.[Fe+3]
InChIInChI=1S/2C10H13N3O3.Fe/c2*1-11-4-5-12-7-8-6-9(13(15)16)2-3-10(8)14;/h2*2-3,6-7,11,14H,4-5H2,1H3;/q;;+3/b2*12-7+;
InChIKeyQLVKWUPPMONNDI-PZNGMHCYSA-N
XLogP1.87
TPSA175.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.31
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264621
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol
CID 139138755
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol
CID 135757905
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350
(2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3474593
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
2-[[(2S,3S)-3-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,4-dimethoxybutan-2-yl]iminomethyl]-4-nitrophenol
CID 135496238
2-(1-adamantylmethyliminomethyl)-4-nitrophenol
CID 3990801

Frequently Asked Questions

What is the IUPAC name of iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)?
The IUPAC name of iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol) (CID 135459871) is iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol).
What is the SMILES notation for iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)?
The canonical SMILES for iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol) is CNCC/N=C/c1cc([N+](=O)[O-])ccc1O.CNCC/N=C/c1cc([N+](=O)[O-])ccc1O.[Fe+3].
What is the InChIKey of iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)?
The InChIKey is QLVKWUPPMONNDI-PZNGMHCYSA-N. The full InChI is InChI=1S/2C10H13N3O3.Fe/c2*1-11-4-5-12-7-8-6-9(13(15)16)2-3-10(8)14;/h2*2-3,6-7,11,14H,4-5H2,1H3;/q;;+3/b2*12-7+;.
What are the key properties of iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)?
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol) has a molecular weight of 502.31 g/mol, XLogP of 1.87, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol) is sourced from PubChem (CID 135459871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).