tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+)

C24H27FeN6O12 — CID 54696512

IUPACtris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+)
SMILESNCCNC(=O)c1occc(=O)c1[O-].NCCNC(=O)c1occc(=O)c1[O-].NCCNC(=O)c1occc(=O)c1[O-].[Fe+3]
InChIInChI=1S/3C8H10N2O4.Fe/c3*9-2-3-10-8(13)7-6(12)5(11)1-4-14-7;/h3*1,4,12H,2-3,9H2,(H,10,13);/q;;;+3/p-3
InChIKeyWTNUGGINMDQNKY-UHFFFAOYSA-K
MW647.36 g/mol
LogP-4.80
Rot. Bonds9

About tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+)

tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+) (PubChem CID 54696512) has the molecular formula C24H27FeN6O12 and a molecular weight of 647.36 g/mol. Its IUPAC name is tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+).

Molecular Properties

Compound Nametris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+)
PubChem CID54696512
Molecular FormulaC24H27FeN6O12
Molecular Weight647.36 g/mol
Exact Mass647.10
IUPAC Nametris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+)
SMILESNCCNC(=O)c1occc(=O)c1[O-].NCCNC(=O)c1occc(=O)c1[O-].NCCNC(=O)c1occc(=O)c1[O-].[Fe+3]
InChIInChI=1S/3C8H10N2O4.Fe/c3*9-2-3-10-8(13)7-6(12)5(11)1-4-14-7;/h3*1,4,12H,2-3,9H2,(H,10,13);/q;;;+3/p-3
InChIKeyWTNUGGINMDQNKY-UHFFFAOYSA-K
XLogP-4.80
TPSA325.17 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.36
LogP ≤ 5-4.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-hydroxy-4-oxopyran-2-carboxamide
CID 54696509
N-[2-[bis[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-4-oxopyran-2-carboxamide
CID 59227357
N-(2-aminoethyl)-3-hydroxy-4-oxopyran-2-carboxamide;iron
CID 59283127
3-hydroxy-6-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-2-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethylamino]ethyl]-4-oxopyran-2,6-dicarboxamide
CID 59283139
Tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);gadolinium(3+)
CID 54696508
Tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+)
CID 54696510
Tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);iron(3+)
CID 54696513
5-Methoxy-2-(piperazine-1-carbonyl)pyran-4-one
CID 82511008
N-[2-[bis[2-[(6-methyl-4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-6-methyl-4-oxopyran-2-carboxamide
CID 101397211
N-[2-[bis[2-[(4-oxopyran-2-carbonyl)amino]ethyl]amino]ethyl]-4-oxopyran-2-carboxamide
CID 101397212
3-hydroxy-N-[2-[2-[(3-hydroxy-4-oxopyran-2-carbonyl)amino]ethoxy]ethyl]-4-oxopyran-2-carboxamide
CID 102479289
N1,N3-Bis(2-(3-hydroxy-4-oxo-4H-pyran-2-carboxamido)ethyl)malonamide
CID 168442164

Frequently Asked Questions

What is the IUPAC name of tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+)?
The IUPAC name of tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+) (CID 54696512) is tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+).
What is the SMILES notation for tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+)?
The canonical SMILES for tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+) is NCCNC(=O)c1occc(=O)c1[O-].NCCNC(=O)c1occc(=O)c1[O-].NCCNC(=O)c1occc(=O)c1[O-].[Fe+3].
What is the InChIKey of tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+)?
The InChIKey is WTNUGGINMDQNKY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H10N2O4.Fe/c3*9-2-3-10-8(13)7-6(12)5(11)1-4-14-7;/h3*1,4,12H,2-3,9H2,(H,10,13);/q;;;+3/p-3.
What are the key properties of tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+)?
tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+) has a molecular weight of 647.36 g/mol, XLogP of -4.80, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+) is sourced from PubChem (CID 54696512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).