4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium

C16H26NS+ — CID 58772996

IUPAC4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium
SMILESCCC1CC[N+](C)(CCSc2ccccc2)CC1
InChIInChI=1S/C16H26NS/c1-3-15-9-11-17(2,12-10-15)13-14-18-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3/q+1
InChIKeyCDRBYTZNJASILG-UHFFFAOYSA-N
MW264.46 g/mol
LogP4.05
Rot. Bonds5

About 4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium

4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium (PubChem CID 58772996) has the molecular formula C16H26NS+ and a molecular weight of 264.46 g/mol. Its IUPAC name is 4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium.

Molecular Properties

Compound Name4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium
PubChem CID58772996
Molecular FormulaC16H26NS+
Molecular Weight264.46 g/mol
Exact Mass264.18
IUPAC Name4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium
SMILESCCC1CC[N+](C)(CCSc2ccccc2)CC1
InChIInChI=1S/C16H26NS/c1-3-15-9-11-17(2,12-10-15)13-14-18-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3/q+1
InChIKeyCDRBYTZNJASILG-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium?
The IUPAC name of 4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium (CID 58772996) is 4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium.
What is the SMILES notation for 4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium?
The canonical SMILES for 4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium is CCC1CC[N+](C)(CCSc2ccccc2)CC1.
What is the InChIKey of 4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium?
The InChIKey is CDRBYTZNJASILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NS/c1-3-15-9-11-17(2,12-10-15)13-14-18-16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3/q+1.
What are the key properties of 4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium?
4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium has a molecular weight of 264.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium is sourced from PubChem (CID 58772996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).