3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate

C21H26NO7S- — CID 139596391

IUPAC3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate
SMILESCC(C[NH+]1CCOCC1)C(C(=O)O)(c1ccccc1)c1ccccc1.O=S(=O)([O-])[O-]
InChIInChI=1S/C21H25NO3.H2O4S/c1-17(16-22-12-14-25-15-13-22)21(20(23)24,18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-5(2,3)4/h2-11,17H,12-16H2,1H3,(H,23,24);(H2,1,2,3,4)/p-1
InChIKeyOFIQJTJIXKPUGI-UHFFFAOYSA-M
MW436.51 g/mol
LogP0.27
Rot. Bonds6

About 3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate

3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate (PubChem CID 139596391) has the molecular formula C21H26NO7S- and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate.

Molecular Properties

Compound Name3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate
PubChem CID139596391
Molecular FormulaC21H26NO7S-
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate
SMILESCC(C[NH+]1CCOCC1)C(C(=O)O)(c1ccccc1)c1ccccc1.O=S(=O)([O-])[O-]
InChIInChI=1S/C21H25NO3.H2O4S/c1-17(16-22-12-14-25-15-13-22)21(20(23)24,18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-5(2,3)4/h2-11,17H,12-16H2,1H3,(H,23,24);(H2,1,2,3,4)/p-1
InChIKeyOFIQJTJIXKPUGI-UHFFFAOYSA-M
XLogP0.27
TPSA131.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate?
The IUPAC name of 3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate (CID 139596391) is 3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate.
What is the SMILES notation for 3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate?
The canonical SMILES for 3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate is CC(C[NH+]1CCOCC1)C(C(=O)O)(c1ccccc1)c1ccccc1.O=S(=O)([O-])[O-].
What is the InChIKey of 3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate?
The InChIKey is OFIQJTJIXKPUGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25NO3.H2O4S/c1-17(16-22-12-14-25-15-13-22)21(20(23)24,18-8-4-2-5-9-18)19-10-6-3-7-11-19;1-5(2,3)4/h2-11,17H,12-16H2,1H3,(H,23,24);(H2,1,2,3,4)/p-1.
What are the key properties of 3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate?
3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate has a molecular weight of 436.51 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-morpholin-4-ium-4-yl-2,2-diphenylbutanoic acid sulfate is sourced from PubChem (CID 139596391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).