2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate

C19H26INO4S2 — CID 137375891

IUPAC2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(CCc2ccc(I)s2)CCCC1
InChIInChI=1S/C12H19INOS.C7H8O3S/c13-12-4-3-11(16-12)5-8-14(9-10-15)6-1-2-7-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,15H,1-2,5-10H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFVCFEYBMZVSJHS-UHFFFAOYSA-M
MW523.46 g/mol
LogP3.40
Rot. Bonds6

About 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate

2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate (PubChem CID 137375891) has the molecular formula C19H26INO4S2 and a molecular weight of 523.46 g/mol. Its IUPAC name is 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
PubChem CID137375891
Molecular FormulaC19H26INO4S2
Molecular Weight523.46 g/mol
Exact Mass523.03
IUPAC Name2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(CCc2ccc(I)s2)CCCC1
InChIInChI=1S/C12H19INOS.C7H8O3S/c13-12-4-3-11(16-12)5-8-14(9-10-15)6-1-2-7-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,15H,1-2,5-10H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFVCFEYBMZVSJHS-UHFFFAOYSA-M
XLogP3.40
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[1-[2-(4-Iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 137375810
2-Hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
CID 137375894
3-Hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
CID 171352436
4-Hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
CID 171354869
2-[1-[2-(5-Iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate
CID 137375893
N-benzyl-N-(2-hydroxyethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 62114423
N-(2-hydroxyethyl)-5-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide
CID 112374174

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The IUPAC name of 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate (CID 137375891) is 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The canonical SMILES for 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(CCc2ccc(I)s2)CCCC1.
What is the InChIKey of 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The InChIKey is FVCFEYBMZVSJHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19INOS.C7H8O3S/c13-12-4-3-11(16-12)5-8-14(9-10-15)6-1-2-7-14;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,15H,1-2,5-10H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate has a molecular weight of 523.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate is sourced from PubChem (CID 137375891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).