dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate

C9H11Li2NO6 — CID 44568727

IUPACdilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate
SMILESCNC(=O)CCC(CC(=O)C(=O)[O-])C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C9H13NO6.2Li/c1-10-7(12)3-2-5(8(13)14)4-6(11)9(15)16;;/h5H,2-4H2,1H3,(H,10,12)(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyMMDZMLQXZVBPQQ-UHFFFAOYSA-L
MW243.07 g/mol
LogP-9.40
Rot. Bonds7

About dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate

dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate (PubChem CID 44568727) has the molecular formula C9H11Li2NO6 and a molecular weight of 243.07 g/mol. Its IUPAC name is dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate.

Molecular Properties

Compound Namedilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate
PubChem CID44568727
Molecular FormulaC9H11Li2NO6
Molecular Weight243.07 g/mol
Exact Mass243.09
IUPAC Namedilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate
SMILESCNC(=O)CCC(CC(=O)C(=O)[O-])C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C9H13NO6.2Li/c1-10-7(12)3-2-5(8(13)14)4-6(11)9(15)16;;/h5H,2-4H2,1H3,(H,10,12)(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyMMDZMLQXZVBPQQ-UHFFFAOYSA-L
XLogP-9.40
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 5-9.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate?
The IUPAC name of dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate (CID 44568727) is dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate.
What is the SMILES notation for dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate?
The canonical SMILES for dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate is CNC(=O)CCC(CC(=O)C(=O)[O-])C(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate?
The InChIKey is MMDZMLQXZVBPQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H13NO6.2Li/c1-10-7(12)3-2-5(8(13)14)4-6(11)9(15)16;;/h5H,2-4H2,1H3,(H,10,12)(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate?
dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate has a molecular weight of 243.07 g/mol, XLogP of -9.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate is sourced from PubChem (CID 44568727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).