2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate

C14H22INO4S — CID 137375847

IUPAC2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate
SMILESCS(=O)(=O)[O-].OCC[N+]1(Cc2cccc(I)c2)CCCC1
InChIInChI=1S/C13H19INO.CH4O3S/c14-13-5-3-4-12(10-13)11-15(8-9-16)6-1-2-7-15;1-5(2,3)4/h3-5,10,16H,1-2,6-9,11H2;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMUGVOIBTNFBLGA-UHFFFAOYSA-M
MW427.30 g/mol
LogP1.56
Rot. Bonds4

About 2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate

2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate (PubChem CID 137375847) has the molecular formula C14H22INO4S and a molecular weight of 427.30 g/mol. Its IUPAC name is 2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate.

Molecular Properties

Compound Name2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate
PubChem CID137375847
Molecular FormulaC14H22INO4S
Molecular Weight427.30 g/mol
Exact Mass427.03
IUPAC Name2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate
SMILESCS(=O)(=O)[O-].OCC[N+]1(Cc2cccc(I)c2)CCCC1
InChIInChI=1S/C13H19INO.CH4O3S/c14-13-5-3-4-12(10-13)11-15(8-9-16)6-1-2-7-15;1-5(2,3)4/h3-5,10,16H,1-2,6-9,11H2;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyMUGVOIBTNFBLGA-UHFFFAOYSA-M
XLogP1.56
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate?
The IUPAC name of 2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate (CID 137375847) is 2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate.
What is the SMILES notation for 2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate?
The canonical SMILES for 2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate is CS(=O)(=O)[O-].OCC[N+]1(Cc2cccc(I)c2)CCCC1.
What is the InChIKey of 2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate?
The InChIKey is MUGVOIBTNFBLGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19INO.CH4O3S/c14-13-5-3-4-12(10-13)11-15(8-9-16)6-1-2-7-15;1-5(2,3)4/h3-5,10,16H,1-2,6-9,11H2;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate?
2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate has a molecular weight of 427.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate is sourced from PubChem (CID 137375847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).