(1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid

C8H18NO3S+ — CID 3798668

IUPAC(1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid
SMILESCC1C[N+](C)(C)CC1CS(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-7-4-9(2,3)5-8(7)6-13(10,11)12/h7-8H,4-6H2,1-3H3/p+1
InChIKeyGVMSSDONHVHGNP-UHFFFAOYSA-O
MW208.30 g/mol
LogP0.22
Rot. Bonds2

About (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid

(1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid (PubChem CID 3798668) has the molecular formula C8H18NO3S+ and a molecular weight of 208.30 g/mol. Its IUPAC name is (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid.

Molecular Properties

Compound Name(1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid
PubChem CID3798668
Molecular FormulaC8H18NO3S+
Molecular Weight208.30 g/mol
Exact Mass208.10
IUPAC Name(1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid
SMILESCC1C[N+](C)(C)CC1CS(=O)(=O)O
InChIInChI=1S/C8H17NO3S/c1-7-4-9(2,3)5-8(7)6-13(10,11)12/h7-8H,4-6H2,1-3H3/p+1
InChIKeyGVMSSDONHVHGNP-UHFFFAOYSA-O
XLogP0.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid?
The IUPAC name of (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid (CID 3798668) is (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid.
What is the SMILES notation for (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid?
The canonical SMILES for (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid is CC1C[N+](C)(C)CC1CS(=O)(=O)O.
What is the InChIKey of (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid?
The InChIKey is GVMSSDONHVHGNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO3S/c1-7-4-9(2,3)5-8(7)6-13(10,11)12/h7-8H,4-6H2,1-3H3/p+1.
What are the key properties of (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid?
(1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid has a molecular weight of 208.30 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,4-trimethylpyrrolidin-1-ium-3-yl)methanesulfonic acid is sourced from PubChem (CID 3798668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).