2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron

C11H20Fe2NO7+ — CID 174882172

IUPAC2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron
SMILESC[N+](C)(C)CCOC(=O)CC(O)(CC(=O)O)C(=O)O.[Fe].[Fe]
InChIInChI=1S/C11H19NO7.2Fe/c1-12(2,3)4-5-19-9(15)7-11(18,10(16)17)6-8(13)14;;/h18H,4-7H2,1-3H3,(H-,13,14,16,17);;/p+1
InChIKeyNTNXKABPVIDRRM-UHFFFAOYSA-O
MW389.97 g/mol
LogP-1.09
Rot. Bonds8

About 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron

2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron (PubChem CID 174882172) has the molecular formula C11H20Fe2NO7+ and a molecular weight of 389.97 g/mol. Its IUPAC name is 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron.

Molecular Properties

Compound Name2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron
PubChem CID174882172
Molecular FormulaC11H20Fe2NO7+
Molecular Weight389.97 g/mol
Exact Mass389.99
IUPAC Name2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron
SMILESC[N+](C)(C)CCOC(=O)CC(O)(CC(=O)O)C(=O)O.[Fe].[Fe]
InChIInChI=1S/C11H19NO7.2Fe/c1-12(2,3)4-5-19-9(15)7-11(18,10(16)17)6-8(13)14;;/h18H,4-7H2,1-3H3,(H-,13,14,16,17);;/p+1
InChIKeyNTNXKABPVIDRRM-UHFFFAOYSA-O
XLogP-1.09
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.97
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate
CID 174215477
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
azane;2-hydroxy-2-[2-(2-hydroxyethoxy)-2-oxoethyl]butanedioic acid
CID 175234551
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
CID 54268654
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
CID 87726394
2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
CID 57202719
3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate
CID 155973919

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron?
The IUPAC name of 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron (CID 174882172) is 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron.
What is the SMILES notation for 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron?
The canonical SMILES for 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron is C[N+](C)(C)CCOC(=O)CC(O)(CC(=O)O)C(=O)O.[Fe].[Fe].
What is the InChIKey of 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron?
The InChIKey is NTNXKABPVIDRRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19NO7.2Fe/c1-12(2,3)4-5-19-9(15)7-11(18,10(16)17)6-8(13)14;;/h18H,4-7H2,1-3H3,(H-,13,14,16,17);;/p+1.
What are the key properties of 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron?
2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron has a molecular weight of 389.97 g/mol, XLogP of -1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron is sourced from PubChem (CID 174882172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).