2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate

C13H27N2O6S+ — CID 167097466

IUPAC2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate
SMILESCCC(C)C(=O)NCC[N+]1(CCOS(=O)(=O)O)CCOCC1
InChIInChI=1S/C13H26N2O6S/c1-3-12(2)13(16)14-4-5-15(6-9-20-10-7-15)8-11-21-22(17,18)19/h12H,3-11H2,1-2H3,(H-,14,16,17,18,19)/p+1
InChIKeyPLFCKMYDPCSBQA-UHFFFAOYSA-O
MW339.43 g/mol
LogP-0.18
Rot. Bonds9

About 2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate

2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate (PubChem CID 167097466) has the molecular formula C13H27N2O6S+ and a molecular weight of 339.43 g/mol. Its IUPAC name is 2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate
PubChem CID167097466
Molecular FormulaC13H27N2O6S+
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC Name2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate
SMILESCCC(C)C(=O)NCC[N+]1(CCOS(=O)(=O)O)CCOCC1
InChIInChI=1S/C13H26N2O6S/c1-3-12(2)13(16)14-4-5-15(6-9-20-10-7-15)8-11-21-22(17,18)19/h12H,3-11H2,1-2H3,(H-,14,16,17,18,19)/p+1
InChIKeyPLFCKMYDPCSBQA-UHFFFAOYSA-O
XLogP-0.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate 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 2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate?
The IUPAC name of 2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate (CID 167097466) is 2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate?
The canonical SMILES for 2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate is CCC(C)C(=O)NCC[N+]1(CCOS(=O)(=O)O)CCOCC1.
What is the InChIKey of 2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate?
The InChIKey is PLFCKMYDPCSBQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O6S/c1-3-12(2)13(16)14-4-5-15(6-9-20-10-7-15)8-11-21-22(17,18)19/h12H,3-11H2,1-2H3,(H-,14,16,17,18,19)/p+1.
What are the key properties of 2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate?
2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate has a molecular weight of 339.43 g/mol, XLogP of -0.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylbutanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl hydrogen sulfate is sourced from PubChem (CID 167097466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).