8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide

C16H22INOS — CID 3054477

IUPAC8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide
SMILESCCCCSCCOc1cccc2ccc[n+](C)c12.[I-]
InChIInChI=1S/C16H22NOS.HI/c1-3-4-12-19-13-11-18-15-9-5-7-14-8-6-10-17(2)16(14)15;/h5-10H,3-4,11-13H2,1-2H3;1H/q+1;/p-1
InChIKeyYRSPUJFTAKISGE-UHFFFAOYSA-M
MW403.33 g/mol
LogP0.58
Rot. Bonds7

About 8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide

8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide (PubChem CID 3054477) has the molecular formula C16H22INOS and a molecular weight of 403.33 g/mol. Its IUPAC name is 8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide.

Molecular Properties

Compound Name8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide
PubChem CID3054477
Molecular FormulaC16H22INOS
Molecular Weight403.33 g/mol
Exact Mass403.05
IUPAC Name8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide
SMILESCCCCSCCOc1cccc2ccc[n+](C)c12.[I-]
InChIInChI=1S/C16H22NOS.HI/c1-3-4-12-19-13-11-18-15-9-5-7-14-8-6-10-17(2)16(14)15;/h5-10H,3-4,11-13H2,1-2H3;1H/q+1;/p-1
InChIKeyYRSPUJFTAKISGE-UHFFFAOYSA-M
XLogP0.58
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide?
The IUPAC name of 8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide (CID 3054477) is 8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide.
What is the SMILES notation for 8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide?
The canonical SMILES for 8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide is CCCCSCCOc1cccc2ccc[n+](C)c12.[I-].
What is the InChIKey of 8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide?
The InChIKey is YRSPUJFTAKISGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22NOS.HI/c1-3-4-12-19-13-11-18-15-9-5-7-14-8-6-10-17(2)16(14)15;/h5-10H,3-4,11-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide?
8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide has a molecular weight of 403.33 g/mol, XLogP of 0.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-butylsulfanylethoxy)-1-methylquinolin-1-ium iodide is sourced from PubChem (CID 3054477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).