4,4-dimethylmorpholin-4-ium;methanesulfonate

C7H17NO4S — CID 87311376

IUPAC4,4-dimethylmorpholin-4-ium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[N+]1(C)CCOCC1
InChIInChI=1S/C6H14NO.CH4O3S/c1-7(2)3-5-8-6-4-7;1-5(2,3)4/h3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyQMHVAJIWVGMSJM-UHFFFAOYSA-M
MW211.28 g/mol
LogP-0.75
Rot. Bonds

About 4,4-dimethylmorpholin-4-ium;methanesulfonate

4,4-dimethylmorpholin-4-ium;methanesulfonate (PubChem CID 87311376) has the molecular formula C7H17NO4S and a molecular weight of 211.28 g/mol. Its IUPAC name is 4,4-dimethylmorpholin-4-ium;methanesulfonate.

Molecular Properties

Compound Name4,4-dimethylmorpholin-4-ium;methanesulfonate
PubChem CID87311376
Molecular FormulaC7H17NO4S
Molecular Weight211.28 g/mol
Exact Mass211.09
IUPAC Name4,4-dimethylmorpholin-4-ium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[N+]1(C)CCOCC1
InChIInChI=1S/C6H14NO.CH4O3S/c1-7(2)3-5-8-6-4-7;1-5(2,3)4/h3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyQMHVAJIWVGMSJM-UHFFFAOYSA-M
XLogP-0.75
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
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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Related Compounds

4-Methanesulfonylmorpholine
CID 519344
4-Morpholineethanesulfonic acid, sodium salt (1:1)
CID 23673676
4-Morpholineethanesulfonic acid, potassium salt (1:1)
CID 23702142
4-(2-Methoxyethanesulfonyl)morpholine
CID 61694271
(4-Methylmorpholin-4-ium-4-yl)methanesulfonate
CID 10104118
2-Morpholin-4-ylethanesulfonate
CID 4599203
4-Methylsulfinylmorpholine
CID 12691777
N-methylmorpholinium methyl sulfonate
CID 17986343
Sodium morpholino-ethanesulfonate
CID 23704481
Sodium Morpholinomethanesulfonate
CID 139093611
4,4-Diethylmorpholin-4-ium ethyl sulfate
CID 22993116
Morpholinium, 4,4-dimethyl-, methyl sulfate
CID 44148172

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylmorpholin-4-ium;methanesulfonate?
The IUPAC name of 4,4-dimethylmorpholin-4-ium;methanesulfonate (CID 87311376) is 4,4-dimethylmorpholin-4-ium;methanesulfonate.
What is the SMILES notation for 4,4-dimethylmorpholin-4-ium;methanesulfonate?
The canonical SMILES for 4,4-dimethylmorpholin-4-ium;methanesulfonate is CS(=O)(=O)[O-].C[N+]1(C)CCOCC1.
What is the InChIKey of 4,4-dimethylmorpholin-4-ium;methanesulfonate?
The InChIKey is QMHVAJIWVGMSJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14NO.CH4O3S/c1-7(2)3-5-8-6-4-7;1-5(2,3)4/h3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 4,4-dimethylmorpholin-4-ium;methanesulfonate?
4,4-dimethylmorpholin-4-ium;methanesulfonate has a molecular weight of 211.28 g/mol, XLogP of -0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylmorpholin-4-ium;methanesulfonate is sourced from PubChem (CID 87311376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).