3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride

C10H22ClNO2S — CID 58729953

IUPAC3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride
SMILESCCC1C[N+](C)(C)CC1CS(C)(=O)=O.[Cl-]
InChIInChI=1S/C10H22NO2S.ClH/c1-5-9-6-11(2,3)7-10(9)8-14(4,12)13;/h9-10H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyHKMHSGOXAHVALU-UHFFFAOYSA-M
MW255.81 g/mol
LogP-2.23
Rot. Bonds3

About 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride

3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride (PubChem CID 58729953) has the molecular formula C10H22ClNO2S and a molecular weight of 255.81 g/mol. Its IUPAC name is 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride.

Molecular Properties

Compound Name3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride
PubChem CID58729953
Molecular FormulaC10H22ClNO2S
Molecular Weight255.81 g/mol
Exact Mass255.11
IUPAC Name3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride
SMILESCCC1C[N+](C)(C)CC1CS(C)(=O)=O.[Cl-]
InChIInChI=1S/C10H22NO2S.ClH/c1-5-9-6-11(2,3)7-10(9)8-14(4,12)13;/h9-10H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyHKMHSGOXAHVALU-UHFFFAOYSA-M
XLogP-2.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 5-2.23
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 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride?
The IUPAC name of 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride (CID 58729953) is 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride.
What is the SMILES notation for 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride?
The canonical SMILES for 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride is CCC1C[N+](C)(C)CC1CS(C)(=O)=O.[Cl-].
What is the InChIKey of 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride?
The InChIKey is HKMHSGOXAHVALU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NO2S.ClH/c1-5-9-6-11(2,3)7-10(9)8-14(4,12)13;/h9-10H,5-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride?
3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride has a molecular weight of 255.81 g/mol, XLogP of -2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-dimethyl-4-(methylsulfonylmethyl)pyrrolidin-1-ium chloride is sourced from PubChem (CID 58729953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).