sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron

C20H24FeN2NaO6+ — CID 137286741

IUPACsodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O.[Fe].[Na+]
InChIInChI=1S/C20H24N2O6.Fe.Na/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24;;/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28);;/q;;+1
InChIKeyVGZZGZAXHLJPAQ-UHFFFAOYSA-N
MW467.26 g/mol
LogP-1.43
Rot. Bonds11

About sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron

sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron (PubChem CID 137286741) has the molecular formula C20H24FeN2NaO6+ and a molecular weight of 467.26 g/mol. Its IUPAC name is sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron.

Molecular Properties

Compound Namesodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron
PubChem CID137286741
Molecular FormulaC20H24FeN2NaO6+
Molecular Weight467.26 g/mol
Exact Mass467.09
IUPAC Namesodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron
SMILESO=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O.[Fe].[Na+]
InChIInChI=1S/C20H24N2O6.Fe.Na/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24;;/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28);;/q;;+1
InChIKeyVGZZGZAXHLJPAQ-UHFFFAOYSA-N
XLogP-1.43
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron?
The IUPAC name of sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron (CID 137286741) is sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron.
What is the SMILES notation for sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron?
The canonical SMILES for sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron is O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O.[Fe].[Na+].
What is the InChIKey of sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron?
The InChIKey is VGZZGZAXHLJPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6.Fe.Na/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24;;/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28);;/q;;+1.
What are the key properties of sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron?
sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron has a molecular weight of 467.26 g/mol, XLogP of -1.43, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron is sourced from PubChem (CID 137286741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).