tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+)

C60H69FeN6O18 — CID 173000907

IUPACtris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+)
SMILESCc1ccc(C(NCCNC(C(=O)O)c2ccc(C)cc2O)C(=O)[O-])c(O)c1.Cc1ccc(C(NCCNC(C(=O)O)c2ccc(C)cc2O)C(=O)[O-])c(O)c1.Cc1ccc(C(NCCNC(C(=O)O)c2ccc(C)cc2O)C(=O)[O-])c(O)c1.[Fe+3]
InChIInChI=1S/3C20H24N2O6.Fe/c3*1-11-3-5-13(15(23)9-11)17(19(25)26)21-7-8-22-18(20(27)28)14-6-4-12(2)10-16(14)24;/h3*3-6,9-10,17-18,21-24H,7-8H2,1-2H3,(H,25,26)(H,27,28);/q;;;+3/p-3
InChIKeyJTVXJTDNHVSQTQ-UHFFFAOYSA-K
MW1218.08 g/mol
LogP1.53
Rot. Bonds27

About tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+)

tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+) (PubChem CID 173000907) has the molecular formula C60H69FeN6O18 and a molecular weight of 1218.08 g/mol. Its IUPAC name is tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+).

Molecular Properties

Compound Nametris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+)
PubChem CID173000907
Molecular FormulaC60H69FeN6O18
Molecular Weight1218.08 g/mol
Exact Mass1217.40
IUPAC Nametris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+)
SMILESCc1ccc(C(NCCNC(C(=O)O)c2ccc(C)cc2O)C(=O)[O-])c(O)c1.Cc1ccc(C(NCCNC(C(=O)O)c2ccc(C)cc2O)C(=O)[O-])c(O)c1.Cc1ccc(C(NCCNC(C(=O)O)c2ccc(C)cc2O)C(=O)[O-])c(O)c1.[Fe+3]
InChIInChI=1S/3C20H24N2O6.Fe/c3*1-11-3-5-13(15(23)9-11)17(19(25)26)21-7-8-22-18(20(27)28)14-6-4-12(2)10-16(14)24;/h3*3-6,9-10,17-18,21-24H,7-8H2,1-2H3,(H,25,26)(H,27,28);/q;;;+3/p-3
InChIKeyJTVXJTDNHVSQTQ-UHFFFAOYSA-K
XLogP1.53
TPSA425.85 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.08
LogP ≤ 51.53
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+) with MolForge

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Related Compounds

2-[2-[[carboxy-(2-hydroxy-5-sulfophenyl)methyl]amino]ethylamino]-2-(2-hydroxy-5-methylphenyl)acetic acid
CID 59821494
2-[2-(dimethylamino)ethylamino]-2-(2,4-dimethylphenyl)acetic acid
CID 54895272
2-[1-(2-hydroxy-4-methylphenyl)ethylamino]acetic acid
CID 43135042
2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-2-phenylacetic acid
CID 62110663
2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 71300819
dipotassium;2-(2-hydroxy-4-methylphenyl)propanoic acid;sulfate
CID 70514513
2-(2-hydroxyethylamino)-2-(2-hydroxyphenyl)acetic acid
CID 129275046
3-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanamide
CID 43553192
5-methyl-2-pentan-3-ylphenol
CID 67240040
2-(butylamino)-2-(5-chloro-2-hydroxyphenyl)acetic acid
CID 84748540
5-methyl-2-[1-[2-(2-methylpropoxy)ethylamino]ethyl]phenol
CID 104582004
2-(ethylamino)-2-(5-fluoro-2-hydroxyphenyl)acetic acid
CID 107698104

Frequently Asked Questions

What is the IUPAC name of tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+)?
The IUPAC name of tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+) (CID 173000907) is tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+).
What is the SMILES notation for tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+)?
The canonical SMILES for tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+) is Cc1ccc(C(NCCNC(C(=O)O)c2ccc(C)cc2O)C(=O)[O-])c(O)c1.Cc1ccc(C(NCCNC(C(=O)O)c2ccc(C)cc2O)C(=O)[O-])c(O)c1.Cc1ccc(C(NCCNC(C(=O)O)c2ccc(C)cc2O)C(=O)[O-])c(O)c1.[Fe+3].
What is the InChIKey of tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+)?
The InChIKey is JTVXJTDNHVSQTQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C20H24N2O6.Fe/c3*1-11-3-5-13(15(23)9-11)17(19(25)26)21-7-8-22-18(20(27)28)14-6-4-12(2)10-16(14)24;/h3*3-6,9-10,17-18,21-24H,7-8H2,1-2H3,(H,25,26)(H,27,28);/q;;;+3/p-3.
What are the key properties of tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+)?
tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+) has a molecular weight of 1218.08 g/mol, XLogP of 1.53, 27 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[2-[[carboxy-(2-hydroxy-4-methylphenyl)methyl]amino]ethylamino]-2-(2-hydroxy-4-methylphenyl)acetate);iron(3+) is sourced from PubChem (CID 173000907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).