3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate

C13H26N2O5S — CID 171465541

IUPAC3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate
SMILESCC(C)C(=O)NCC[N+]1(CCCS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C13H26N2O5S/c1-12(2)13(16)14-4-6-15(7-9-20-10-8-15)5-3-11-21(17,18)19/h12H,3-11H2,1-2H3,(H-,14,16,17,18,19)
InChIKeyJWIWEIKCCFOKKP-UHFFFAOYSA-N
MW322.43 g/mol
LogP-0.46
Rot. Bonds8

About 3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate

3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate (PubChem CID 171465541) has the molecular formula C13H26N2O5S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate
PubChem CID171465541
Molecular FormulaC13H26N2O5S
Molecular Weight322.43 g/mol
Exact Mass322.16
IUPAC Name3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate
SMILESCC(C)C(=O)NCC[N+]1(CCCS(=O)(=O)[O-])CCOCC1
InChIInChI=1S/C13H26N2O5S/c1-12(2)13(16)14-4-6-15(7-9-20-10-8-15)5-3-11-21(17,18)19/h12H,3-11H2,1-2H3,(H-,14,16,17,18,19)
InChIKeyJWIWEIKCCFOKKP-UHFFFAOYSA-N
XLogP-0.46
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate?
The IUPAC name of 3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate (CID 171465541) is 3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate?
The canonical SMILES for 3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate is CC(C)C(=O)NCC[N+]1(CCCS(=O)(=O)[O-])CCOCC1.
What is the InChIKey of 3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate?
The InChIKey is JWIWEIKCCFOKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5S/c1-12(2)13(16)14-4-6-15(7-9-20-10-8-15)5-3-11-21(17,18)19/h12H,3-11H2,1-2H3,(H-,14,16,17,18,19).
What are the key properties of 3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate?
3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate has a molecular weight of 322.43 g/mol, XLogP of -0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]propane-1-sulfonate is sourced from PubChem (CID 171465541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).