sodium;ethane;N-ethylethanamine;propanedioic acid

C9H20NNaO4 — CID 90151103

IUPACsodium;ethane;N-ethylethanamine;propanedioic acid
SMILESCCNCC.O=C(O)CC(=O)O.[CH2-]C.[Na+]
InChIInChI=1S/C4H11N.C3H4O4.C2H5.Na/c1-3-5-4-2;4-2(5)1-3(6)7;1-2;/h5H,3-4H2,1-2H3;1H2,(H,4,5)(H,6,7);1H2,2H3;/q;;-1;+1
InChIKeyBZDUGLVHFZNUPD-UHFFFAOYSA-N
MW229.25 g/mol
LogP-1.99
Rot. Bonds4

About sodium;ethane;N-ethylethanamine;propanedioic acid

sodium;ethane;N-ethylethanamine;propanedioic acid (PubChem CID 90151103) has the molecular formula C9H20NNaO4 and a molecular weight of 229.25 g/mol. Its IUPAC name is sodium;ethane;N-ethylethanamine;propanedioic acid.

Molecular Properties

Compound Namesodium;ethane;N-ethylethanamine;propanedioic acid
PubChem CID90151103
Molecular FormulaC9H20NNaO4
Molecular Weight229.25 g/mol
Exact Mass229.13
IUPAC Namesodium;ethane;N-ethylethanamine;propanedioic acid
SMILESCCNCC.O=C(O)CC(=O)O.[CH2-]C.[Na+]
InChIInChI=1S/C4H11N.C3H4O4.C2H5.Na/c1-3-5-4-2;4-2(5)1-3(6)7;1-2;/h5H,3-4H2,1-2H3;1H2,(H,4,5)(H,6,7);1H2,2H3;/q;;-1;+1
InChIKeyBZDUGLVHFZNUPD-UHFFFAOYSA-N
XLogP-1.99
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-ethylethanamine;nonanedioic acid
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propanedioic acid;tungsten
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CID 87073401
CID 87073401
propanedioic acid;terbium
CID 87785742
sodium;dodecane;propanedioic acid
CID 174969045
N-(1,2-13C2)ethyl(1,2-13C2)ethanamine
CID 71309791
N-ethylethanamine;hexanoic acid;vanadium
CID 174668007
butanoic acid;ethanol;N-ethylethanamine;propan-2-one
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3-(ethylamino)propanoic acid;hydrochloride
CID 86759576

Frequently Asked Questions

What is the IUPAC name of sodium;ethane;N-ethylethanamine;propanedioic acid?
The IUPAC name of sodium;ethane;N-ethylethanamine;propanedioic acid (CID 90151103) is sodium;ethane;N-ethylethanamine;propanedioic acid.
What is the SMILES notation for sodium;ethane;N-ethylethanamine;propanedioic acid?
The canonical SMILES for sodium;ethane;N-ethylethanamine;propanedioic acid is CCNCC.O=C(O)CC(=O)O.[CH2-]C.[Na+].
What is the InChIKey of sodium;ethane;N-ethylethanamine;propanedioic acid?
The InChIKey is BZDUGLVHFZNUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N.C3H4O4.C2H5.Na/c1-3-5-4-2;4-2(5)1-3(6)7;1-2;/h5H,3-4H2,1-2H3;1H2,(H,4,5)(H,6,7);1H2,2H3;/q;;-1;+1.
What are the key properties of sodium;ethane;N-ethylethanamine;propanedioic acid?
sodium;ethane;N-ethylethanamine;propanedioic acid has a molecular weight of 229.25 g/mol, XLogP of -1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethane;N-ethylethanamine;propanedioic acid is sourced from PubChem (CID 90151103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).