4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine

C19H31N2O2S+ — CID 118308361

IUPAC4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine
SMILESCc1cc(C)c(S(=O)(=O)N2CCC([N+]3(C)CCCC3)CC2)c(C)c1
InChIInChI=1S/C19H31N2O2S/c1-15-13-16(2)19(17(3)14-15)24(22,23)20-9-7-18(8-10-20)21(4)11-5-6-12-21/h13-14,18H,5-12H2,1-4H3/q+1
InChIKeyCSLOOASRIMZQEA-UHFFFAOYSA-N
MW351.54 g/mol
LogP3.01
Rot. Bonds3

About 4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine

4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine (PubChem CID 118308361) has the molecular formula C19H31N2O2S+ and a molecular weight of 351.54 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine
PubChem CID118308361
Molecular FormulaC19H31N2O2S+
Molecular Weight351.54 g/mol
Exact Mass351.21
IUPAC Name4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine
SMILESCc1cc(C)c(S(=O)(=O)N2CCC([N+]3(C)CCCC3)CC2)c(C)c1
InChIInChI=1S/C19H31N2O2S/c1-15-13-16(2)19(17(3)14-15)24(22,23)20-9-7-18(8-10-20)21(4)11-5-6-12-21/h13-14,18H,5-12H2,1-4H3/q+1
InChIKeyCSLOOASRIMZQEA-UHFFFAOYSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine?
The IUPAC name of 4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine (CID 118308361) is 4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine is Cc1cc(C)c(S(=O)(=O)N2CCC([N+]3(C)CCCC3)CC2)c(C)c1.
What is the InChIKey of 4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine?
The InChIKey is CSLOOASRIMZQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N2O2S/c1-15-13-16(2)19(17(3)14-15)24(22,23)20-9-7-18(8-10-20)21(4)11-5-6-12-21/h13-14,18H,5-12H2,1-4H3/q+1.
What are the key properties of 4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine?
4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine has a molecular weight of 351.54 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine is sourced from PubChem (CID 118308361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).