2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate

C17H24INO4S2 — CID 137375894

IUPAC2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(CCO)CCc1ccc(I)s1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H17INOS.C7H8O3S/c1-12(2,7-8-13)6-5-9-3-4-10(11)14-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,13H,5-8H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyZXWHCVRFOCAKCQ-UHFFFAOYSA-M
MW497.42 g/mol
LogP2.86
Rot. Bonds6

About 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate

2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate (PubChem CID 137375894) has the molecular formula C17H24INO4S2 and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
PubChem CID137375894
Molecular FormulaC17H24INO4S2
Molecular Weight497.42 g/mol
Exact Mass497.02
IUPAC Name2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(CCO)CCc1ccc(I)s1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H17INOS.C7H8O3S/c1-12(2,7-8-13)6-5-9-3-4-10(11)14-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,13H,5-8H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyZXWHCVRFOCAKCQ-UHFFFAOYSA-M
XLogP2.86
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 52.86
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-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
CID 137375874
2-[1-[2-(5-Iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 137375891
2-[1-(6-Iodohex-5-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 171347125
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-(3-Iodoprop-2-ynyl)pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 19737223
2-[1-[2-(5-Iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethyl 4-methylbenzenesulfonate
CID 137375893
N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-3-thiophen-2-ylpropane-1-sulfonamide
CID 142642973
(2-Methoxyethyl)[4-(methylsulfonyl)benzyl](2-thienylmethyl)amine
CID 46991210
N-benzyl-N-(2-hydroxyethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 62114423
N-benzyl-5-ethyl-N-(2-hydroxyethyl)thiophene-2-sulfonamide
CID 62114767

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate (CID 137375894) is 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate is C[N+](C)(CCO)CCc1ccc(I)s1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The InChIKey is ZXWHCVRFOCAKCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17INOS.C7H8O3S/c1-12(2,7-8-13)6-5-9-3-4-10(11)14-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,13H,5-8H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate has a molecular weight of 497.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 137375894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).