4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate

C22H47NO3S2 — CID 3056933

IUPAC4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate
SMILESCCCCCCCCCCCCCCCC[N+]1(C)CCSCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C21H44NS.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)18-20-23-21-19-22;1-5(2,3)4/h3-21H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNERHTXQQSXEFIA-UHFFFAOYSA-M
MW437.76 g/mol
LogP5.82
Rot. Bonds15

About 4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate

4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate (PubChem CID 3056933) has the molecular formula C22H47NO3S2 and a molecular weight of 437.76 g/mol. Its IUPAC name is 4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate.

Molecular Properties

Compound Name4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate
PubChem CID3056933
Molecular FormulaC22H47NO3S2
Molecular Weight437.76 g/mol
Exact Mass437.30
IUPAC Name4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate
SMILESCCCCCCCCCCCCCCCC[N+]1(C)CCSCC1.CS(=O)(=O)[O-]
InChIInChI=1S/C21H44NS.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)18-20-23-21-19-22;1-5(2,3)4/h3-21H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyNERHTXQQSXEFIA-UHFFFAOYSA-M
XLogP5.82
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.76
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate?
The IUPAC name of 4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate (CID 3056933) is 4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate.
What is the SMILES notation for 4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate?
The canonical SMILES for 4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate is CCCCCCCCCCCCCCCC[N+]1(C)CCSCC1.CS(=O)(=O)[O-].
What is the InChIKey of 4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate?
The InChIKey is NERHTXQQSXEFIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44NS.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)18-20-23-21-19-22;1-5(2,3)4/h3-21H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate?
4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate has a molecular weight of 437.76 g/mol, XLogP of 5.82, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecyl-4-methylthiomorpholin-4-ium;methanesulfonate is sourced from PubChem (CID 3056933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).