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

C19H28INO4S2 — CID 171354869

IUPAC4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(CCCCO)CCc1ccc(I)s1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H21INOS.C7H8O3S/c1-14(2,8-3-4-10-15)9-7-11-5-6-12(13)16-11;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,15H,3-4,7-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyADNCCJMRHYGSPB-UHFFFAOYSA-M
MW525.47 g/mol
LogP3.64
Rot. Bonds8

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

4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate (PubChem CID 171354869) has the molecular formula C19H28INO4S2 and a molecular weight of 525.47 g/mol. Its IUPAC name is 4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
PubChem CID171354869
Molecular FormulaC19H28INO4S2
Molecular Weight525.47 g/mol
Exact Mass525.05
IUPAC Name4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(CCCCO)CCc1ccc(I)s1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C12H21INOS.C7H8O3S/c1-14(2,8-3-4-10-15)9-7-11-5-6-12(13)16-11;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,15H,3-4,7-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyADNCCJMRHYGSPB-UHFFFAOYSA-M
XLogP3.64
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of 4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate (CID 171354869) is 4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate is C[N+](C)(CCCCO)CCc1ccc(I)s1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The InChIKey is ADNCCJMRHYGSPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21INOS.C7H8O3S/c1-14(2,8-3-4-10-15)9-7-11-5-6-12(13)16-11;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,15H,3-4,7-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate has a molecular weight of 525.47 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 171354869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).