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

C18H30NO5S2+ — CID 173018125

IUPACdimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.C[S+](C)c1ccc(C(=O)C(C)(C)N2CCCCC2)cc1
InChIInChI=1S/C17H26NOS.CH4O4S/c1-17(2,18-12-6-5-7-13-18)16(19)14-8-10-15(11-9-14)20(3)4;1-5-6(2,3)4/h8-11H,5-7,12-13H2,1-4H3;1H3,(H,2,3,4)/q+1;
InChIKeyUWCLGOFLZFYNDT-UHFFFAOYSA-N
MW404.57 g/mol
LogP2.81
Rot. Bonds5

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

dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate (PubChem CID 173018125) has the molecular formula C18H30NO5S2+ and a molecular weight of 404.57 g/mol. Its IUPAC name is dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate.

Molecular Properties

Compound Namedimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate
PubChem CID173018125
Molecular FormulaC18H30NO5S2+
Molecular Weight404.57 g/mol
Exact Mass404.16
IUPAC Namedimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate
SMILESCOS(=O)(=O)O.C[S+](C)c1ccc(C(=O)C(C)(C)N2CCCCC2)cc1
InChIInChI=1S/C17H26NOS.CH4O4S/c1-17(2,18-12-6-5-7-13-18)16(19)14-8-10-15(11-9-14)20(3)4;1-5-6(2,3)4/h8-11H,5-7,12-13H2,1-4H3;1H3,(H,2,3,4)/q+1;
InChIKeyUWCLGOFLZFYNDT-UHFFFAOYSA-N
XLogP2.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenoxy]phenyl]-2-piperidin-1-ylpropan-1-one
CID 20547304
dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate
CID 87148442
1-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 97356006
2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one
CID 89279808
dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium
CID 140787087
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-2-piperidin-1-ylpropan-1-one
CID 104542313
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-piperidin-1-ylpropan-1-one
CID 129155328
[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 135157313
2-methyl-2-piperidin-1-yl-1-quinolin-6-ylpropan-1-one
CID 81198324
1-(1,3-benzodioxol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 19879432
2-(azepan-1-yl)-1-(3-fluoro-5-methylphenyl)-2-methylpropan-1-one
CID 79704809
2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one
CID 79050745

Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate?
The IUPAC name of dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate (CID 173018125) is dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate.
What is the SMILES notation for dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate?
The canonical SMILES for dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate is COS(=O)(=O)O.C[S+](C)c1ccc(C(=O)C(C)(C)N2CCCCC2)cc1.
What is the InChIKey of dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate?
The InChIKey is UWCLGOFLZFYNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NOS.CH4O4S/c1-17(2,18-12-6-5-7-13-18)16(19)14-8-10-15(11-9-14)20(3)4;1-5-6(2,3)4/h8-11H,5-7,12-13H2,1-4H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate?
dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate has a molecular weight of 404.57 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate is sourced from PubChem (CID 173018125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).