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

C14H22FeN3O8 — CID 22167699

IUPACazanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+)
SMILESNC1(N)CCCC(CC(=O)[O-])(CC(=O)[O-])C1(CC(=O)[O-])CC(=O)[O-].[Fe+3].[NH4+]
InChIInChI=1S/C14H22N2O8.Fe.H3N/c15-14(16)3-1-2-12(4-8(17)18,5-9(19)20)13(14,6-10(21)22)7-11(23)24;;/h1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;1H3/q;+3;/p-3
InChIKeyGLWUNWFNTOBLPW-UHFFFAOYSA-K
MW416.19 g/mol
LogP-5.31
Rot. Bonds8

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

azanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+) (PubChem CID 22167699) has the molecular formula C14H22FeN3O8 and a molecular weight of 416.19 g/mol. Its IUPAC name is azanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+).

Molecular Properties

Compound Nameazanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+)
PubChem CID22167699
Molecular FormulaC14H22FeN3O8
Molecular Weight416.19 g/mol
Exact Mass416.08
IUPAC Nameazanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+)
SMILESNC1(N)CCCC(CC(=O)[O-])(CC(=O)[O-])C1(CC(=O)[O-])CC(=O)[O-].[Fe+3].[NH4+]
InChIInChI=1S/C14H22N2O8.Fe.H3N/c15-14(16)3-1-2-12(4-8(17)18,5-9(19)20)13(14,6-10(21)22)7-11(23)24;;/h1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;1H3/q;+3;/p-3
InChIKeyGLWUNWFNTOBLPW-UHFFFAOYSA-K
XLogP-5.31
TPSA249.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 5-5.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze azanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+)?
The IUPAC name of azanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+) (CID 22167699) is azanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+).
What is the SMILES notation for azanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+)?
The canonical SMILES for azanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+) is NC1(N)CCCC(CC(=O)[O-])(CC(=O)[O-])C1(CC(=O)[O-])CC(=O)[O-].[Fe+3].[NH4+].
What is the InChIKey of azanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+)?
The InChIKey is GLWUNWFNTOBLPW-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H22N2O8.Fe.H3N/c15-14(16)3-1-2-12(4-8(17)18,5-9(19)20)13(14,6-10(21)22)7-11(23)24;;/h1-7,15-16H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;1H3/q;+3;/p-3.
What are the key properties of azanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+)?
azanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+) has a molecular weight of 416.19 g/mol, XLogP of -5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;2-[3,3-diamino-1,2,2-tris(carboxylatomethyl)cyclohexyl]acetate;iron(3+) is sourced from PubChem (CID 22167699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).