2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid

C12H25N2O5S+ — CID 171465534

IUPAC2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid
SMILESCC(C)C(=O)NCC[N+]1(CCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C12H24N2O5S/c1-11(2)12(15)13-3-4-14(5-8-19-9-6-14)7-10-20(16,17)18/h11H,3-10H2,1-2H3,(H-,13,15,16,17,18)/p+1
InChIKeyRZECPVCFIPBLMW-UHFFFAOYSA-O
MW309.41 g/mol
LogP-0.51
Rot. Bonds7

About 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid

2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid (PubChem CID 171465534) has the molecular formula C12H25N2O5S+ and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid
PubChem CID171465534
Molecular FormulaC12H25N2O5S+
Molecular Weight309.41 g/mol
Exact Mass309.15
IUPAC Name2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid
SMILESCC(C)C(=O)NCC[N+]1(CCS(=O)(=O)O)CCOCC1
InChIInChI=1S/C12H24N2O5S/c1-11(2)12(15)13-3-4-14(5-8-19-9-6-14)7-10-20(16,17)18/h11H,3-10H2,1-2H3,(H-,13,15,16,17,18)/p+1
InChIKeyRZECPVCFIPBLMW-UHFFFAOYSA-O
XLogP-0.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 5-0.51
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 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid (CID 171465534) is 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid is CC(C)C(=O)NCC[N+]1(CCS(=O)(=O)O)CCOCC1.
What is the InChIKey of 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid?
The InChIKey is RZECPVCFIPBLMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H24N2O5S/c1-11(2)12(15)13-3-4-14(5-8-19-9-6-14)7-10-20(16,17)18/h11H,3-10H2,1-2H3,(H-,13,15,16,17,18)/p+1.
What are the key properties of 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid?
2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid has a molecular weight of 309.41 g/mol, XLogP of -0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonic acid is sourced from PubChem (CID 171465534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).