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

C20H26INO4S — CID 137375854

IUPAC2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(Cc2ccc(I)cc2)CCCC1
InChIInChI=1S/C13H19INO.C7H8O3S/c14-13-5-3-12(4-6-13)11-15(9-10-16)7-1-2-8-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,16H,1-2,7-11H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKTIOZJBLFZDRBV-UHFFFAOYSA-M
MW503.40 g/mol
LogP3.29
Rot. Bonds5

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

2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate (PubChem CID 137375854) has the molecular formula C20H26INO4S and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
PubChem CID137375854
Molecular FormulaC20H26INO4S
Molecular Weight503.40 g/mol
Exact Mass503.06
IUPAC Name2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(Cc2ccc(I)cc2)CCCC1
InChIInChI=1S/C13H19INO.C7H8O3S/c14-13-5-3-12(4-6-13)11-15(9-10-16)7-1-2-8-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,16H,1-2,7-11H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyKTIOZJBLFZDRBV-UHFFFAOYSA-M
XLogP3.29
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 53.29
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-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The IUPAC name of 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate (CID 137375854) is 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The canonical SMILES for 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.OCC[N+]1(Cc2ccc(I)cc2)CCCC1.
What is the InChIKey of 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
The InChIKey is KTIOZJBLFZDRBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19INO.C7H8O3S/c14-13-5-3-12(4-6-13)11-15(9-10-16)7-1-2-8-15;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,16H,1-2,7-11H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate?
2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate has a molecular weight of 503.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate is sourced from PubChem (CID 137375854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).