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

C21H28INO4S — CID 137375810

IUPAC2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(CCc2ccc(I)cc2)CCCC1
InChIInChI=1S/C14H21INO.C7H8O3S/c15-14-5-3-13(4-6-14)7-10-16(11-12-17)8-1-2-9-16;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,17H,1-2,7-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDNHZGHHSTBVDID-UHFFFAOYSA-M
MW517.43 g/mol
LogP3.34
Rot. Bonds6

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

2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate (PubChem CID 137375810) has the molecular formula C21H28INO4S and a molecular weight of 517.43 g/mol. Its IUPAC name is 2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
PubChem CID137375810
Molecular FormulaC21H28INO4S
Molecular Weight517.43 g/mol
Exact Mass517.08
IUPAC Name2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(CCc2ccc(I)cc2)CCCC1
InChIInChI=1S/C14H21INO.C7H8O3S/c15-14-5-3-13(4-6-14)7-10-16(11-12-17)8-1-2-9-16;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,17H,1-2,7-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDNHZGHHSTBVDID-UHFFFAOYSA-M
XLogP3.34
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 53.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The IUPAC name of 2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate (CID 137375810) is 2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The canonical SMILES for 2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(CCc2ccc(I)cc2)CCCC1.
What is the InChIKey of 2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The InChIKey is DNHZGHHSTBVDID-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21INO.C7H8O3S/c15-14-5-3-13(4-6-14)7-10-16(11-12-17)8-1-2-9-16;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,17H,1-2,7-12H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate has a molecular weight of 517.43 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate is sourced from PubChem (CID 137375810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).