tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+))

C42H54Fe4N6O24 — CID 19382091

IUPACtris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+))
SMILESNC1(CC(=O)[O-])CCCC(CC(=O)[O-])(CC(=O)[O-])C1(N)CC(=O)[O-].NC1(CC(=O)[O-])CCCC(CC(=O)[O-])(CC(=O)[O-])C1(N)CC(=O)[O-].NC1(CC(=O)[O-])CCCC(CC(=O)[O-])(CC(=O)[O-])C1(N)CC(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/3C14H22N2O8.4Fe/c3*15-13(6-10(21)22)3-1-2-12(4-8(17)18,5-9(19)20)14(13,16)7-11(23)24;;;;/h3*1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;;/q;;;4*+3/p-12
InChIKeyXIAJPMCNMMMLJM-UHFFFAOYSA-B
MW1250.29 g/mol
LogP-17.67
Rot. Bonds24

About tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+))

tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+)) (PubChem CID 19382091) has the molecular formula C42H54Fe4N6O24 and a molecular weight of 1250.29 g/mol. Its IUPAC name is tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+)).

Molecular Properties

Compound Nametris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+))
PubChem CID19382091
Molecular FormulaC42H54Fe4N6O24
Molecular Weight1250.29 g/mol
Exact Mass1250.06
IUPAC Nametris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+))
SMILESNC1(CC(=O)[O-])CCCC(CC(=O)[O-])(CC(=O)[O-])C1(N)CC(=O)[O-].NC1(CC(=O)[O-])CCCC(CC(=O)[O-])(CC(=O)[O-])C1(N)CC(=O)[O-].NC1(CC(=O)[O-])CCCC(CC(=O)[O-])(CC(=O)[O-])C1(N)CC(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
InChIInChI=1S/3C14H22N2O8.4Fe/c3*15-13(6-10(21)22)3-1-2-12(4-8(17)18,5-9(19)20)14(13,16)7-11(23)24;;;;/h3*1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;;/q;;;4*+3/p-12
InChIKeyXIAJPMCNMMMLJM-UHFFFAOYSA-B
XLogP-17.67
TPSA637.68 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.29
LogP ≤ 5-17.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+))?
The IUPAC name of tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+)) (CID 19382091) is tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+)).
What is the SMILES notation for tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+))?
The canonical SMILES for tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+)) is NC1(CC(=O)[O-])CCCC(CC(=O)[O-])(CC(=O)[O-])C1(N)CC(=O)[O-].NC1(CC(=O)[O-])CCCC(CC(=O)[O-])(CC(=O)[O-])C1(N)CC(=O)[O-].NC1(CC(=O)[O-])CCCC(CC(=O)[O-])(CC(=O)[O-])C1(N)CC(=O)[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].
What is the InChIKey of tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+))?
The InChIKey is XIAJPMCNMMMLJM-UHFFFAOYSA-B. The full InChI is InChI=1S/3C14H22N2O8.4Fe/c3*15-13(6-10(21)22)3-1-2-12(4-8(17)18,5-9(19)20)14(13,16)7-11(23)24;;;;/h3*1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;;/q;;;4*+3/p-12.
What are the key properties of tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+))?
tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+)) has a molecular weight of 1250.29 g/mol, XLogP of -17.67, 24 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[2,3-diamino-1,2,3-tris(carboxylatomethyl)cyclohexyl]acetate);tetrakis(iron(3+)) is sourced from PubChem (CID 19382091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).