sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate

C11H19NNaO4+ — CID 59288989

IUPACsodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate
SMILESCCC(C)C(=O)[N+]1(CC(=O)[O-])CCOCC1.[Na+]
InChIInChI=1S/C11H19NO4.Na/c1-3-9(2)11(15)12(8-10(13)14)4-6-16-7-5-12;/h9H,3-8H2,1-2H3;/q;+1
InChIKeyQQKMJVRUKUKBFK-UHFFFAOYSA-N
MW252.27 g/mol
LogP-3.84
Rot. Bonds4

About sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate

sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate (PubChem CID 59288989) has the molecular formula C11H19NNaO4+ and a molecular weight of 252.27 g/mol. Its IUPAC name is sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate
PubChem CID59288989
Molecular FormulaC11H19NNaO4+
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Namesodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate
SMILESCCC(C)C(=O)[N+]1(CC(=O)[O-])CCOCC1.[Na+]
InChIInChI=1S/C11H19NO4.Na/c1-3-9(2)11(15)12(8-10(13)14)4-6-16-7-5-12;/h9H,3-8H2,1-2H3;/q;+1
InChIKeyQQKMJVRUKUKBFK-UHFFFAOYSA-N
XLogP-3.84
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-3.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate?
The IUPAC name of sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate (CID 59288989) is sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate.
What is the SMILES notation for sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate?
The canonical SMILES for sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate is CCC(C)C(=O)[N+]1(CC(=O)[O-])CCOCC1.[Na+].
What is the InChIKey of sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate?
The InChIKey is QQKMJVRUKUKBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4.Na/c1-3-9(2)11(15)12(8-10(13)14)4-6-16-7-5-12;/h9H,3-8H2,1-2H3;/q;+1.
What are the key properties of sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate?
sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate has a molecular weight of 252.27 g/mol, XLogP of -3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(2-methylbutanoyl)morpholin-4-ium-4-yl]acetate is sourced from PubChem (CID 59288989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).