tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+)

C30H42FeN6O9+3 — CID 161269738

IUPACtris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+)
SMILESCOCCN(C)C(=O)c1ccncc1O.COCCN(C)C(=O)c1ccncc1O.COCCN(C)C(=O)c1ccncc1O.[Fe+3]
InChIInChI=1S/3C10H14N2O3.Fe/c3*1-12(5-6-15-2)10(14)8-3-4-11-7-9(8)13;/h3*3-4,7,13H,5-6H2,1-2H3;/q;;;+3
InChIKeyVDQQGXLEZPHBPJ-UHFFFAOYSA-N
MW686.54 g/mol
LogP1.51
Rot. Bonds12

About tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+)

tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+) (PubChem CID 161269738) has the molecular formula C30H42FeN6O9+3 and a molecular weight of 686.54 g/mol. Its IUPAC name is tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+).

Molecular Properties

Compound Nametris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+)
PubChem CID161269738
Molecular FormulaC30H42FeN6O9+3
Molecular Weight686.54 g/mol
Exact Mass686.23
IUPAC Nametris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+)
SMILESCOCCN(C)C(=O)c1ccncc1O.COCCN(C)C(=O)c1ccncc1O.COCCN(C)C(=O)c1ccncc1O.[Fe+3]
InChIInChI=1S/3C10H14N2O3.Fe/c3*1-12(5-6-15-2)10(14)8-3-4-11-7-9(8)13;/h3*3-4,7,13H,5-6H2,1-2H3;/q;;;+3
InChIKeyVDQQGXLEZPHBPJ-UHFFFAOYSA-N
XLogP1.51
TPSA187.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.54
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)pyridine-4-carboxamide
CID 81443763
3-hydroxy-N-(1-methoxypropan-2-yl)-N-methylpyridine-4-carboxamide
CID 81443332
3-hydroxy-N-methyl-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
CID 80707419
3-hydroxy-N-methyl-N-[2-(methylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 80706848
methyl 2-[(3-hydroxypyridine-4-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 81443513
N-(3-methoxypropyl)-N-methyl-3-(propylamino)pyridine-4-carboxamide
CID 105069961
N-(cyclohexylmethyl)-3-hydroxy-N-methylpyridine-4-carboxamide
CID 80707237
3-hydroxy-N-[3-(2-methoxyethoxy)propyl]pyridine-4-carboxamide
CID 104538186
N-(2-chloro-3-methoxypropyl)-3-hydroxypyridine-4-carboxamide
CID 114298783
2-[2-methoxyethyl(methyl)carbamoyl]benzoic acid
CID 61041287
5-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide
CID 63866551
3-fluoro-N-methyl-N-(2-phenoxyethyl)pyridine-4-carboxamide
CID 115645434

Frequently Asked Questions

What is the IUPAC name of tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+)?
The IUPAC name of tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+) (CID 161269738) is tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+).
What is the SMILES notation for tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+)?
The canonical SMILES for tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+) is COCCN(C)C(=O)c1ccncc1O.COCCN(C)C(=O)c1ccncc1O.COCCN(C)C(=O)c1ccncc1O.[Fe+3].
What is the InChIKey of tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+)?
The InChIKey is VDQQGXLEZPHBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H14N2O3.Fe/c3*1-12(5-6-15-2)10(14)8-3-4-11-7-9(8)13;/h3*3-4,7,13H,5-6H2,1-2H3;/q;;;+3.
What are the key properties of tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+)?
tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+) has a molecular weight of 686.54 g/mol, XLogP of 1.51, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-hydroxy-N-(2-methoxyethyl)-N-methylpyridine-4-carboxamide);iron(3+) is sourced from PubChem (CID 161269738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).