calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride

C24H22CaI6N4O8-2 — CID 139596854

IUPACcalcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride
SMILESCC(=O)CNc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.CC(=O)CNc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Ca+2].[H-].[H-]
InChIInChI=1S/2C12H11I3N2O4.Ca.2H/c2*1-4(18)3-16-10-7(13)6(12(20)21)8(14)11(9(10)15)17-5(2)19;;;/h2*16H,3H2,1-2H3,(H,17,19)(H,20,21);;;/q;;+2;2*-1/p-2
InChIKeyAGEIVOZQDJEWBR-UHFFFAOYSA-L
MW1295.96 g/mol
LogP3.49
Rot. Bonds10

About calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride

calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride (PubChem CID 139596854) has the molecular formula C24H22CaI6N4O8-2 and a molecular weight of 1295.96 g/mol. Its IUPAC name is calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride.

Molecular Properties

Compound Namecalcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride
PubChem CID139596854
Molecular FormulaC24H22CaI6N4O8-2
Molecular Weight1295.96 g/mol
Exact Mass1295.53
IUPAC Namecalcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride
SMILESCC(=O)CNc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.CC(=O)CNc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Ca+2].[H-].[H-]
InChIInChI=1S/2C12H11I3N2O4.Ca.2H/c2*1-4(18)3-16-10-7(13)6(12(20)21)8(14)11(9(10)15)17-5(2)19;;;/h2*16H,3H2,1-2H3,(H,17,19)(H,20,21);;;/q;;+2;2*-1/p-2
InChIKeyAGEIVOZQDJEWBR-UHFFFAOYSA-L
XLogP3.49
TPSA196.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001295.96
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride?
The IUPAC name of calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride (CID 139596854) is calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride.
What is the SMILES notation for calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride?
The canonical SMILES for calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride is CC(=O)CNc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.CC(=O)CNc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride?
The InChIKey is AGEIVOZQDJEWBR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H11I3N2O4.Ca.2H/c2*1-4(18)3-16-10-7(13)6(12(20)21)8(14)11(9(10)15)17-5(2)19;;;/h2*16H,3H2,1-2H3,(H,17,19)(H,20,21);;;/q;;+2;2*-1/p-2.
What are the key properties of calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride?
calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride has a molecular weight of 1295.96 g/mol, XLogP of 3.49, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(3-acetamido-2,4,6-triiodo-5-(2-oxopropylamino)benzoate);hydride is sourced from PubChem (CID 139596854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).