dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate

C19H33NO9S3 — CID 87148442

IUPACdimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].COS(=O)(=O)[O-].C[S+](C)c1ccc(C(=O)C(C)(C)[NH+]2CCCCC2)cc1
InChIInChI=1S/C17H26NOS.2CH4O4S/c1-17(2,18-12-6-5-7-13-18)16(19)14-8-10-15(11-9-14)20(3)4;2*1-5-6(2,3)4/h8-11H,5-7,12-13H2,1-4H3;2*1H3,(H,2,3,4)/q+1;;/p-1
InChIKeyPLEMOVUUZMNUMH-UHFFFAOYSA-M
MW515.67 g/mol
LogP0.14
Rot. Bonds6

About dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate

dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate (PubChem CID 87148442) has the molecular formula C19H33NO9S3 and a molecular weight of 515.67 g/mol. Its IUPAC name is dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate.

Molecular Properties

Compound Namedimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate
PubChem CID87148442
Molecular FormulaC19H33NO9S3
Molecular Weight515.67 g/mol
Exact Mass515.13
IUPAC Namedimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].COS(=O)(=O)[O-].C[S+](C)c1ccc(C(=O)C(C)(C)[NH+]2CCCCC2)cc1
InChIInChI=1S/C17H26NOS.2CH4O4S/c1-17(2,18-12-6-5-7-13-18)16(19)14-8-10-15(11-9-14)20(3)4;2*1-5-6(2,3)4/h8-11H,5-7,12-13H2,1-4H3;2*1H3,(H,2,3,4)/q+1;;/p-1
InChIKeyPLEMOVUUZMNUMH-UHFFFAOYSA-M
XLogP0.14
TPSA154.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.67
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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 dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate?
The IUPAC name of dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate (CID 87148442) is dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate.
What is the SMILES notation for dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate?
The canonical SMILES for dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate is COS(=O)(=O)[O-].COS(=O)(=O)[O-].C[S+](C)c1ccc(C(=O)C(C)(C)[NH+]2CCCCC2)cc1.
What is the InChIKey of dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate?
The InChIKey is PLEMOVUUZMNUMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26NOS.2CH4O4S/c1-17(2,18-12-6-5-7-13-18)16(19)14-8-10-15(11-9-14)20(3)4;2*1-5-6(2,3)4/h8-11H,5-7,12-13H2,1-4H3;2*1H3,(H,2,3,4)/q+1;;/p-1.
What are the key properties of dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate?
dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate has a molecular weight of 515.67 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate is sourced from PubChem (CID 87148442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).