trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate

C12H16NNa3O7 — CID 59207283

IUPACtrisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate
SMILESCCN(CC)C(=O)C(CC(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H19NO7.3Na/c1-3-13(4-2)11(18)7(5-9(14)15)8(12(19)20)6-10(16)17;;;/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,19,20);;;/q;3*+1/p-3
InChIKeyZDMLUYLSRZJXEK-UHFFFAOYSA-K
MW355.23 g/mol
LogP-12.87
Rot. Bonds9

About trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate

trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate (PubChem CID 59207283) has the molecular formula C12H16NNa3O7 and a molecular weight of 355.23 g/mol. Its IUPAC name is trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate
PubChem CID59207283
Molecular FormulaC12H16NNa3O7
Molecular Weight355.23 g/mol
Exact Mass355.06
IUPAC Nametrisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate
SMILESCCN(CC)C(=O)C(CC(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H19NO7.3Na/c1-3-13(4-2)11(18)7(5-9(14)15)8(12(19)20)6-10(16)17;;;/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,19,20);;;/q;3*+1/p-3
InChIKeyZDMLUYLSRZJXEK-UHFFFAOYSA-K
XLogP-12.87
TPSA140.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 5-12.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipotassium;2,3-diethylbutanedioate
CID 88780134
(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate
CID 5459771
trisodium;4-hexadecylsulfanylbutane-1,2,3-tricarboxylate
CID 101484000
disodium;2-(1-hydroxy-2-methoxy-2-oxoethyl)butanedioate
CID 24800401
2,2-dichloro-N,N-diethylacetamide
CID 141409453
trisodium;propanoate
CID 86625665
3-[[[3-carboxylato-2-(carboxylatomethyl)propyl]-ethylamino]methyl]pentanedioate
CID 58454944
(2S)-N,N-diethyl-2-methylbutanamide
CID 158106259
1,1,3,3-tetraethylurea;hydrofluoride
CID 175553250
disodium bis(3-hydroxybutanoate)
CID 140970617
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
lithium;sodium;2-methylpropanoate;propanoate
CID 22366595

Frequently Asked Questions

What is the IUPAC name of trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate?
The IUPAC name of trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate (CID 59207283) is trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate.
What is the SMILES notation for trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate?
The canonical SMILES for trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate is CCN(CC)C(=O)C(CC(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate?
The InChIKey is ZDMLUYLSRZJXEK-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H19NO7.3Na/c1-3-13(4-2)11(18)7(5-9(14)15)8(12(19)20)6-10(16)17;;;/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,19,20);;;/q;3*+1/p-3.
What are the key properties of trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate?
trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate has a molecular weight of 355.23 g/mol, XLogP of -12.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-(diethylcarbamoyl)butane-1,2,4-tricarboxylate is sourced from PubChem (CID 59207283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).