tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride

C18H42Cl3FeN6O6 — CID 10326246

IUPACtris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride
SMILESNCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/3C6H14N2O2.3ClH.Fe/c3*7-4-2-1-3-5(8)6(9)10;;;;/h3*5H,1-4,7-8H2,(H,9,10);3*1H;/q;;;;;;+3/p-3/t3*5-;;;;/m000..../s1
InChIKeyGFDVYXYSQRMEIF-WNZKQGFYSA-K
MW600.77 g/mol
LogP-10.41
Rot. Bonds15

About tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride

tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride (PubChem CID 10326246) has the molecular formula C18H42Cl3FeN6O6 and a molecular weight of 600.77 g/mol. Its IUPAC name is tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride.

Molecular Properties

Compound Nametris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride
PubChem CID10326246
Molecular FormulaC18H42Cl3FeN6O6
Molecular Weight600.77 g/mol
Exact Mass599.16
IUPAC Nametris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride
SMILESNCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.[Cl-].[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/3C6H14N2O2.3ClH.Fe/c3*7-4-2-1-3-5(8)6(9)10;;;;/h3*5H,1-4,7-8H2,(H,9,10);3*1H;/q;;;;;;+3/p-3/t3*5-;;;;/m000..../s1
InChIKeyGFDVYXYSQRMEIF-WNZKQGFYSA-K
XLogP-10.41
TPSA268.02 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 5-10.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,6-diaminohexanoic acid;hydron;chloride
CID 53394783
(2S)-2,6-diaminohexanoic acid;hydron;dichloride
CID 45382156
sodium;2,6-diaminohexanoic acid;chloride
CID 175575487
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
potassium;(2S)-2,6-diaminohexanoic acid;chloride;hydrochloride
CID 161346238
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
2,13-diaminotridecanoic acid
CID 141414897
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;titanium
CID 174642581
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709

Frequently Asked Questions

What is the IUPAC name of tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride?
The IUPAC name of tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride (CID 10326246) is tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride.
What is the SMILES notation for tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride?
The canonical SMILES for tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride is NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.[Cl-].[Cl-].[Cl-].[Fe+3].
What is the InChIKey of tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride?
The InChIKey is GFDVYXYSQRMEIF-WNZKQGFYSA-K. The full InChI is InChI=1S/3C6H14N2O2.3ClH.Fe/c3*7-4-2-1-3-5(8)6(9)10;;;;/h3*5H,1-4,7-8H2,(H,9,10);3*1H;/q;;;;;;+3/p-3/t3*5-;;;;/m000..../s1.
What are the key properties of tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride?
tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride has a molecular weight of 600.77 g/mol, XLogP of -10.41, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2S)-2,6-diaminohexanoic acid);iron(3+);trichloride is sourced from PubChem (CID 10326246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).