iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid

C17H22FeN4O2+2 — CID 135566793

IUPACiron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1.[Fe+2]
InChIInChI=1S/C17H22N4O2.Fe/c1-20(12-15-6-2-4-8-18-15)10-11-21(14-17(22)23)13-16-7-3-5-9-19-16;/h2-9H,10-14H2,1H3,(H,22,23);/q;+2
InChIKeyPQYVVNGXROVTEN-UHFFFAOYSA-N
MW370.23 g/mol
LogP1.49
Rot. Bonds9

About iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid

iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 135566793) has the molecular formula C17H22FeN4O2+2 and a molecular weight of 370.23 g/mol. Its IUPAC name is iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Nameiron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID135566793
Molecular FormulaC17H22FeN4O2+2
Molecular Weight370.23 g/mol
Exact Mass370.11
IUPAC Nameiron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid
SMILESCN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1.[Fe+2]
InChIInChI=1S/C17H22N4O2.Fe/c1-20(12-15-6-2-4-8-18-15)10-11-21(14-17(22)23)13-16-7-3-5-9-19-16;/h2-9H,10-14H2,1H3,(H,22,23);/q;+2
InChIKeyPQYVVNGXROVTEN-UHFFFAOYSA-N
XLogP1.49
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid (CID 135566793) is iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid is CN(CCN(CC(=O)O)Cc1ccccn1)Cc1ccccn1.[Fe+2].
What is the InChIKey of iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is PQYVVNGXROVTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.Fe/c1-20(12-15-6-2-4-8-18-15)10-11-21(14-17(22)23)13-16-7-3-5-9-19-16;/h2-9H,10-14H2,1H3,(H,22,23);/q;+2.
What are the key properties of iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid?
iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 370.23 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);2-[2-[methyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 135566793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).