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

C17H27NOS+2 — CID 140787087

IUPACdimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium
SMILESC[S+](C)c1ccc(C(=O)C(C)(C)[NH+]2CCCCC2)cc1
InChIInChI=1S/C17H26NOS/c1-17(2,18-12-6-5-7-13-18)16(19)14-8-10-15(11-9-14)20(3)4/h8-11H,5-7,12-13H2,1-4H3/q+1/p+1
InChIKeyMZLAYGFXCUSFMY-UHFFFAOYSA-O
MW293.48 g/mol
LogP1.95
Rot. Bonds4

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

dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium (PubChem CID 140787087) has the molecular formula C17H27NOS+2 and a molecular weight of 293.48 g/mol. Its IUPAC name is dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium.

Molecular Properties

Compound Namedimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium
PubChem CID140787087
Molecular FormulaC17H27NOS+2
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Namedimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium
SMILESC[S+](C)c1ccc(C(=O)C(C)(C)[NH+]2CCCCC2)cc1
InChIInChI=1S/C17H26NOS/c1-17(2,18-12-6-5-7-13-18)16(19)14-8-10-15(11-9-14)20(3)4/h8-11H,5-7,12-13H2,1-4H3/q+1/p+1
InChIKeyMZLAYGFXCUSFMY-UHFFFAOYSA-O
XLogP1.95
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium;methyl sulfate
CID 87148442
dimethyl-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenyl]sulfanium;methyl hydrogen sulfate
CID 173018125
(4-dimethylsulfoniophenyl)-dimethylsulfanium
CID 2751903
2,2-dimethyl-1-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]propan-1-one;ethane
CID 90692980
2-methyl-1-[4-[4-(2-methyl-2-piperidin-1-ylpropanoyl)phenoxy]phenyl]-2-piperidin-1-ylpropan-1-one
CID 20547304
1-[4-[(E)-4-[4-(2,2-dimethylpropanoyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]phenyl]-2,2-dimethylpropan-1-one
CID 15372819
1-(4-hydroxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 97356006
2,2-dimethyl-1-[4-(piperidin-1-ylmethyl)phenyl]propan-1-one
CID 158551228
1-(4-tert-butylphenyl)-2-cyclohexyl-2-hydroxyethanone
CID 103457627
CID 145132515
CID 145132515
N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-4-tert-butylbenzamide
CID 2247149
1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
CID 3913349

Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium?
The IUPAC name of dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium (CID 140787087) is dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium.
What is the SMILES notation for dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium?
The canonical SMILES for dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium is 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?
The InChIKey is MZLAYGFXCUSFMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26NOS/c1-17(2,18-12-6-5-7-13-18)16(19)14-8-10-15(11-9-14)20(3)4/h8-11H,5-7,12-13H2,1-4H3/q+1/p+1.
What are the key properties of dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium?
dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium has a molecular weight of 293.48 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-(2-methyl-2-piperidin-1-ium-1-ylpropanoyl)phenyl]sulfanium is sourced from PubChem (CID 140787087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).