3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid

C11H23N2O5S+ — CID 163394724

IUPAC3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid
SMILESCC(=O)NCC[N+]1(CCCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C11H22N2O5S/c1-11(14)12-3-5-13(6-8-18-9-7-13)4-2-10-19(15,16)17/h2-10H2,1H3,(H-,12,14,15,16,17)/p+1
InChIKeyOTZDMLJEHWOVCY-UHFFFAOYSA-O
MW295.38 g/mol
LogP-0.75
Rot. Bonds7

About 3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid

3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid (PubChem CID 163394724) has the molecular formula C11H23N2O5S+ and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid
PubChem CID163394724
Molecular FormulaC11H23N2O5S+
Molecular Weight295.38 g/mol
Exact Mass295.13
IUPAC Name3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid
SMILESCC(=O)NCC[N+]1(CCCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C11H22N2O5S/c1-11(14)12-3-5-13(6-8-18-9-7-13)4-2-10-19(15,16)17/h2-10H2,1H3,(H-,12,14,15,16,17)/p+1
InChIKeyOTZDMLJEHWOVCY-UHFFFAOYSA-O
XLogP-0.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid (CID 163394724) is 3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid is CC(=O)NCC[N+]1(CCCS(=O)(=O)O)CCOCC1.
What is the InChIKey of 3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid?
The InChIKey is OTZDMLJEHWOVCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N2O5S/c1-11(14)12-3-5-13(6-8-18-9-7-13)4-2-10-19(15,16)17/h2-10H2,1H3,(H-,12,14,15,16,17)/p+1.
What are the key properties of 3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid?
3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid has a molecular weight of 295.38 g/mol, XLogP of -0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamidoethyl)morpholin-4-ium-4-yl]propane-1-sulfonic acid is sourced from PubChem (CID 163394724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).