2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone

C14H24FeN2O8 — CID 174859662

IUPAC2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone
SMILESCNC[C-]=O.C[N+](C)(C)CCOC(=O)CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+2]
InChIInChI=1S/C11H19NO7.C3H6NO.Fe/c1-12(2,3)4-5-19-9(15)7-11(18,10(16)17)6-8(13)14;1-4-2-3-5;/h18H,4-7H2,1-3H3,(H-,13,14,16,17);4H,2H2,1H3;/q;-1;+2/p-1
InChIKeyIZVHHKBAPDCNIP-UHFFFAOYSA-M
MW404.20 g/mol
LogP-4.44
Rot. Bonds10

About 2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone

2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone (PubChem CID 174859662) has the molecular formula C14H24FeN2O8 and a molecular weight of 404.20 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone
PubChem CID174859662
Molecular FormulaC14H24FeN2O8
Molecular Weight404.20 g/mol
Exact Mass404.09
IUPAC Name2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone
SMILESCNC[C-]=O.C[N+](C)(C)CCOC(=O)CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+2]
InChIInChI=1S/C11H19NO7.C3H6NO.Fe/c1-12(2,3)4-5-19-9(15)7-11(18,10(16)17)6-8(13)14;1-4-2-3-5;/h18H,4-7H2,1-3H3,(H-,13,14,16,17);4H,2H2,1H3;/q;-1;+2/p-1
InChIKeyIZVHHKBAPDCNIP-UHFFFAOYSA-M
XLogP-4.44
TPSA155.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 5-4.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate
CID 11024
2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)
CID 178080828
3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate
CID 155973919
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 159887445
2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron
CID 174882172
2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate
CID 174215477
2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioate
CID 57373416
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone (CID 174859662) is 2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone is CNC[C-]=O.C[N+](C)(C)CCOC(=O)CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+2].
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone?
The InChIKey is IZVHHKBAPDCNIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19NO7.C3H6NO.Fe/c1-12(2,3)4-5-19-9(15)7-11(18,10(16)17)6-8(13)14;1-4-2-3-5;/h18H,4-7H2,1-3H3,(H-,13,14,16,17);4H,2H2,1H3;/q;-1;+2/p-1.
What are the key properties of 2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone?
2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone has a molecular weight of 404.20 g/mol, XLogP of -4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-[2-(trimethylazaniumyl)ethoxy]ethyl]butanedioate;iron(2+);2-(methylamino)ethanone is sourced from PubChem (CID 174859662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).