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

C13H27N2O6S+ — CID 163394716

IUPACmethyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate
SMILESCOS(=O)(=O)OCC[N+]1(CCNC(=O)C(C)C)CCOCC1
InChIInChI=1S/C13H26N2O6S/c1-12(2)13(16)14-4-5-15(6-9-20-10-7-15)8-11-21-22(17,18)19-3/h12H,4-11H2,1-3H3/p+1
InChIKeyAUTOQSWNTXWQCL-UHFFFAOYSA-O
MW339.43 g/mol
LogP-0.49
Rot. Bonds9

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

methyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate (PubChem CID 163394716) has the molecular formula C13H27N2O6S+ and a molecular weight of 339.43 g/mol. Its IUPAC name is methyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate
PubChem CID163394716
Molecular FormulaC13H27N2O6S+
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC Namemethyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate
SMILESCOS(=O)(=O)OCC[N+]1(CCNC(=O)C(C)C)CCOCC1
InChIInChI=1S/C13H26N2O6S/c1-12(2)13(16)14-4-5-15(6-9-20-10-7-15)8-11-21-22(17,18)19-3/h12H,4-11H2,1-3H3/p+1
InChIKeyAUTOQSWNTXWQCL-UHFFFAOYSA-O
XLogP-0.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate?
The IUPAC name of methyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate (CID 163394716) is methyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate.
What is the SMILES notation for methyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate?
The canonical SMILES for methyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate is COS(=O)(=O)OCC[N+]1(CCNC(=O)C(C)C)CCOCC1.
What is the InChIKey of methyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate?
The InChIKey is AUTOQSWNTXWQCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O6S/c1-12(2)13(16)14-4-5-15(6-9-20-10-7-15)8-11-21-22(17,18)19-3/h12H,4-11H2,1-3H3/p+1.
What are the key properties of methyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate?
methyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate has a molecular weight of 339.43 g/mol, XLogP of -0.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(2-methylpropanoylamino)ethyl]morpholin-4-ium-4-yl]ethyl sulfate is sourced from PubChem (CID 163394716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).