disodium;2-[2-(diethylamino)butyl]propanedioate

C11H19NNa2O4 — CID 118386797

IUPACdisodium;2-[2-(diethylamino)butyl]propanedioate
SMILESCCC(CC(C(=O)[O-])C(=O)[O-])N(CC)CC.[Na+].[Na+]
InChIInChI=1S/C11H21NO4.2Na/c1-4-8(12(5-2)6-3)7-9(10(13)14)11(15)16;;/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyWDGLJWHBGAEVQZ-UHFFFAOYSA-L
MW275.26 g/mol
LogP-7.38
Rot. Bonds8

About disodium;2-[2-(diethylamino)butyl]propanedioate

disodium;2-[2-(diethylamino)butyl]propanedioate (PubChem CID 118386797) has the molecular formula C11H19NNa2O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is disodium;2-[2-(diethylamino)butyl]propanedioate.

Molecular Properties

Compound Namedisodium;2-[2-(diethylamino)butyl]propanedioate
PubChem CID118386797
Molecular FormulaC11H19NNa2O4
Molecular Weight275.26 g/mol
Exact Mass275.11
IUPAC Namedisodium;2-[2-(diethylamino)butyl]propanedioate
SMILESCCC(CC(C(=O)[O-])C(=O)[O-])N(CC)CC.[Na+].[Na+]
InChIInChI=1S/C11H21NO4.2Na/c1-4-8(12(5-2)6-3)7-9(10(13)14)11(15)16;;/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyWDGLJWHBGAEVQZ-UHFFFAOYSA-L
XLogP-7.38
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-7.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dialuminum;tris(2-ethylpropanedioate)
CID 157429593
magnesium 2-ethylpropanedioate
CID 22261989
N,N-diethylpentan-3-amine;hydrobromide
CID 175223065
lithium;potassium;2-(2-ethylpentyl)propanedioate
CID 139411964
2-methylbutanoate
CID 91073357
tris(2-ethyl-3-oxopentanoate);iron(3+)
CID 158768715
N,N-diethylpentan-3-amine;isocyanic acid
CID 88747360
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
magnesium bis(2-methylbutanoate)
CID 88739715
cobalt(2+);bis((2R)-2-methylbutanoate)
CID 90199434
bis(2-methylbutanoate);niobium(2+)
CID 18939928
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917

Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-(diethylamino)butyl]propanedioate?
The IUPAC name of disodium;2-[2-(diethylamino)butyl]propanedioate (CID 118386797) is disodium;2-[2-(diethylamino)butyl]propanedioate.
What is the SMILES notation for disodium;2-[2-(diethylamino)butyl]propanedioate?
The canonical SMILES for disodium;2-[2-(diethylamino)butyl]propanedioate is CCC(CC(C(=O)[O-])C(=O)[O-])N(CC)CC.[Na+].[Na+].
What is the InChIKey of disodium;2-[2-(diethylamino)butyl]propanedioate?
The InChIKey is WDGLJWHBGAEVQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H21NO4.2Na/c1-4-8(12(5-2)6-3)7-9(10(13)14)11(15)16;;/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;2-[2-(diethylamino)butyl]propanedioate?
disodium;2-[2-(diethylamino)butyl]propanedioate has a molecular weight of 275.26 g/mol, XLogP of -7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-(diethylamino)butyl]propanedioate is sourced from PubChem (CID 118386797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).