tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid

C10H14FeN2Na4O12S — CID 174935879

IUPACtetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=S(=O)(O)O.[Fe].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.Fe.4Na.H2O4S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;;(H2,1,2,3,4)/q;;4*+1;/p-4
InChIKeyLOTAEJQWESYPOG-UHFFFAOYSA-J
MW534.10 g/mol
LogP-20.05
Rot. Bonds11

About tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid

tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid (PubChem CID 174935879) has the molecular formula C10H14FeN2Na4O12S and a molecular weight of 534.10 g/mol. Its IUPAC name is tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid.

Molecular Properties

Compound Nametetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid
PubChem CID174935879
Molecular FormulaC10H14FeN2Na4O12S
Molecular Weight534.10 g/mol
Exact Mass533.92
IUPAC Nametetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=S(=O)(O)O.[Fe].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.Fe.4Na.H2O4S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;;(H2,1,2,3,4)/q;;4*+1;/p-4
InChIKeyLOTAEJQWESYPOG-UHFFFAOYSA-J
XLogP-20.05
TPSA241.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 5-20.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
CID 170997036
CID 170997036
magnesium;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21123918
hexasodium;bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);nickel(2+)
CID 159433382
disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron
CID 18401221
sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;chromium(3+)
CID 11574111
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid
CID 159819895
sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);trihydrate
CID 71306809
copper;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydrate
CID 178185986
tris(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(gold(3+))
CID 173205311
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;palladium
CID 15436232
tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
CID 157417440

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid?
The IUPAC name of tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid (CID 174935879) is tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid.
What is the SMILES notation for tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid?
The canonical SMILES for tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid is O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=S(=O)(O)O.[Fe].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid?
The InChIKey is LOTAEJQWESYPOG-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H16N2O8.Fe.4Na.H2O4S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;1-5(2,3)4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;;(H2,1,2,3,4)/q;;4*+1;/p-4.
What are the key properties of tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid?
tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid has a molecular weight of 534.10 g/mol, XLogP of -20.05, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid is sourced from PubChem (CID 174935879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).