tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+)

C27H33GdN6O12 — CID 54696510

IUPACtris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+)
SMILESCc1cc(=O)c([O-])c(C(=O)NCCN)o1.Cc1cc(=O)c([O-])c(C(=O)NCCN)o1.Cc1cc(=O)c([O-])c(C(=O)NCCN)o1.[Gd+3]
InChIInChI=1S/3C9H12N2O4.Gd/c3*1-5-4-6(12)7(13)8(15-5)9(14)11-3-2-10;/h3*4,13H,2-3,10H2,1H3,(H,11,14);/q;;;+3/p-3
InChIKeyWITSDSQVHMVVMC-UHFFFAOYSA-K
MW790.84 g/mol
LogP-3.87
Rot. Bonds9

About tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+)

tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+) (PubChem CID 54696510) has the molecular formula C27H33GdN6O12 and a molecular weight of 790.84 g/mol. Its IUPAC name is tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+).

Molecular Properties

Compound Nametris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+)
PubChem CID54696510
Molecular FormulaC27H33GdN6O12
Molecular Weight790.84 g/mol
Exact Mass791.14
IUPAC Nametris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+)
SMILESCc1cc(=O)c([O-])c(C(=O)NCCN)o1.Cc1cc(=O)c([O-])c(C(=O)NCCN)o1.Cc1cc(=O)c([O-])c(C(=O)NCCN)o1.[Gd+3]
InChIInChI=1S/3C9H12N2O4.Gd/c3*1-5-4-6(12)7(13)8(15-5)9(14)11-3-2-10;/h3*4,13H,2-3,10H2,1H3,(H,11,14);/q;;;+3/p-3
InChIKeyWITSDSQVHMVVMC-UHFFFAOYSA-K
XLogP-3.87
TPSA325.17 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.84
LogP ≤ 5-3.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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Related Compounds

N-(2-aminoethyl)-3-hydroxy-6-methyl-4-oxopyran-2-carboxamide
CID 54696511
Tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);gadolinium(3+)
CID 54696508
Tris(2-(2-aminoethylcarbamoyl)-4-oxopyran-3-olate);iron(3+)
CID 54696512
Tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);iron(3+)
CID 54696513
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

Frequently Asked Questions

What is the IUPAC name of tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+)?
The IUPAC name of tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+) (CID 54696510) is tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+).
What is the SMILES notation for tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+)?
The canonical SMILES for tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+) is Cc1cc(=O)c([O-])c(C(=O)NCCN)o1.Cc1cc(=O)c([O-])c(C(=O)NCCN)o1.Cc1cc(=O)c([O-])c(C(=O)NCCN)o1.[Gd+3].
What is the InChIKey of tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+)?
The InChIKey is WITSDSQVHMVVMC-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H12N2O4.Gd/c3*1-5-4-6(12)7(13)8(15-5)9(14)11-3-2-10;/h3*4,13H,2-3,10H2,1H3,(H,11,14);/q;;;+3/p-3.
What are the key properties of tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+)?
tris(2-(2-aminoethylcarbamoyl)-6-methyl-4-oxopyran-3-olate);gadolinium(3+) has a molecular weight of 790.84 g/mol, XLogP of -3.87, 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)-6-methyl-4-oxopyran-3-olate);gadolinium(3+) is sourced from PubChem (CID 54696510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).