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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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).