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

C18H26INO4S2 — CID 171352436

IUPAC3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(CCCO)CCc1ccc(I)s1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H19INOS.C7H8O3S/c1-13(2,7-3-9-14)8-6-10-4-5-11(12)15-10;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,14H,3,6-9H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyHLLUNXXGFRJOAX-UHFFFAOYSA-M
MW511.45 g/mol
LogP3.25
Rot. Bonds7

About 3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate

3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate (PubChem CID 171352436) has the molecular formula C18H26INO4S2 and a molecular weight of 511.45 g/mol. Its IUPAC name is 3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
PubChem CID171352436
Molecular FormulaC18H26INO4S2
Molecular Weight511.45 g/mol
Exact Mass511.03
IUPAC Name3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(CCCO)CCc1ccc(I)s1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H19INOS.C7H8O3S/c1-13(2,7-3-9-14)8-6-10-4-5-11(12)15-10;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,14H,3,6-9H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyHLLUNXXGFRJOAX-UHFFFAOYSA-M
XLogP3.25
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 53.25
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-(5-Iodothiophen-2-yl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 137375891
2-Hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
CID 137375894
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-(4-hydroxybutan-2-yl)-5-methylthiophene-2-sulfonamide
CID 109948427
N-(2-hydroxyethyl)-5-methyl-N-(2-phenylethyl)thiophene-2-sulfonamide
CID 112374174
N-benzyl-5-ethyl-N-(4-hydroxybutan-2-yl)thiophene-2-sulfonamide
CID 137977578

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of 3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate (CID 171352436) is 3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate is C[N+](C)(CCCO)CCc1ccc(I)s1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The InChIKey is HLLUNXXGFRJOAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H19INOS.C7H8O3S/c1-13(2,7-3-9-14)8-6-10-4-5-11(12)15-10;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,14H,3,6-9H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate has a molecular weight of 511.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 171352436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).