tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+))

C33H42Fe4N6O24 — CID 18424864

IUPACtris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+))
SMILESO=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/3C11H18N2O8.4Fe/c3*14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21;;;;/h3*1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21);;;;/q;;;4*+3/p-12
InChIKeyCZNFSICOAAOQAG-UHFFFAOYSA-B
MW1130.10 g/mol
LogP-21.07
Rot. Bonds36

About tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+))

tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+)) (PubChem CID 18424864) has the molecular formula C33H42Fe4N6O24 and a molecular weight of 1130.10 g/mol. Its IUPAC name is tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+)).

Molecular Properties

Compound Nametris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+))
PubChem CID18424864
Molecular FormulaC33H42Fe4N6O24
Molecular Weight1130.10 g/mol
Exact Mass1129.96
IUPAC Nametris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+))
SMILESO=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/3C11H18N2O8.4Fe/c3*14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21;;;;/h3*1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21);;;;/q;;;4*+3/p-12
InChIKeyCZNFSICOAAOQAG-UHFFFAOYSA-B
XLogP-21.07
TPSA501.00 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.10
LogP ≤ 5-21.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Related Compounds

potassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)
CID 172907632
sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);trihydrate
CID 71306809
dipotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);hydroxide
CID 165364795
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
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
pentakis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(vanadium)
CID 173065656
triazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 139597842
heptakis(2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate);pentakis(technetium(7+))
CID 173079714
copper;dipotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 138756764
magnesium;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21123918

Frequently Asked Questions

What is the IUPAC name of tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+))?
The IUPAC name of tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+)) (CID 18424864) is tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+)).
What is the SMILES notation for tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+))?
The canonical SMILES for tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+)) is O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].
What is the InChIKey of tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+))?
The InChIKey is CZNFSICOAAOQAG-UHFFFAOYSA-B. The full InChI is InChI=1S/3C11H18N2O8.4Fe/c3*14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21;;;;/h3*1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21);;;;/q;;;4*+3/p-12.
What are the key properties of tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+))?
tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+)) has a molecular weight of 1130.10 g/mol, XLogP of -21.07, 36 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[3-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate);tetrakis(iron(3+)) is sourced from PubChem (CID 18424864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).