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

C12H24N2O5S — CID 171465535

IUPAC2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate
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)
InChIKeyRZECPVCFIPBLMW-UHFFFAOYSA-N
MW308.40 g/mol
LogP-0.85
Rot. Bonds7

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

2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate (PubChem CID 171465535) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate
PubChem CID171465535
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Name2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate
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)
InChIKeyRZECPVCFIPBLMW-UHFFFAOYSA-N
XLogP-0.85
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 5-0.85
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 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate?
The IUPAC name of 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate (CID 171465535) is 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate?
The canonical SMILES for 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate 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]ethanesulfonate?
The InChIKey is RZECPVCFIPBLMW-UHFFFAOYSA-N. 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).
What are the key properties of 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate?
2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate has a molecular weight of 308.40 g/mol, XLogP of -0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethanesulfonate is sourced from PubChem (CID 171465535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).