2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate

C14H22INO4S — CID 171353408

IUPAC2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate
SMILESCS(=O)(=O)[O-].OCC[N+]1(Cc2cccc([123I])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/i14-4;
InChIKeyMUGVOIBTNFBLGA-LGYORDOJSA-M
MW423.31 g/mol
LogP1.56
Rot. Bonds4

About 2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate

2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate (PubChem CID 171353408) has the molecular formula C14H22INO4S and a molecular weight of 423.31 g/mol. Its IUPAC name is 2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate.

Molecular Properties

Compound Name2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate
PubChem CID171353408
Molecular FormulaC14H22INO4S
Molecular Weight423.31 g/mol
Exact Mass423.03
IUPAC Name2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate
SMILESCS(=O)(=O)[O-].OCC[N+]1(Cc2cccc([123I])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/i14-4;
InChIKeyMUGVOIBTNFBLGA-LGYORDOJSA-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 ≤ 500423.31
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-(123I)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

Related Compounds

Benzenemethanaminium, N,N-bis(2-hydroxyethyl)-N-methyl-, hydroxide (1:1)
CID 118526
Diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate
CID 137375626
2-[1-[(4-Iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide
CID 137375639
2-Hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide
CID 137375700
Diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide
CID 137375798
2-Hydroxyethyl-[(2-iodophenyl)methyl]-dimethylazanium;4-methylbenzenesulfonate
CID 137375813
2-Hydroxyethyl-[(3-iodophenyl)methyl]-dimethylazanium;methanesulfonate
CID 137375833
2-[1-[(3-Iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate
CID 137375847
2-[1-[(4-Iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 137375854
Benzenemethanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-, hydroxide (1:1)
CID 118524
1-Propanol, 3,3'-(benzylimino)di-, dimethanesulfonate (ester), hydrochloride
CID 200967
2-Hydroxyethyl-[2-(3-iodophenyl)ethyl]-dimethylazanium;methanesulfonate
CID 171347133

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate?
The IUPAC name of 2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate (CID 171353408) is 2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate.
What is the SMILES notation for 2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate?
The canonical SMILES for 2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate is CS(=O)(=O)[O-].OCC[N+]1(Cc2cccc([123I])c2)CCCC1.
What is the InChIKey of 2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate?
The InChIKey is MUGVOIBTNFBLGA-LGYORDOJSA-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/i14-4;.
What are the key properties of 2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate?
2-[1-[(3-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate has a molecular weight of 423.31 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-(123I)iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;methanesulfonate is sourced from PubChem (CID 171353408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).