Ethanethiol, 2-(6-(4-methyl-2-quinolyloxy)hexyl)amino-, hydrogen sulfate (ester)
Basic information
- CAS
41287-40-5- Standard SMILES
Cc1cc(OCCCCCCNCCSS(=O)(=O)O)nc2ccccc12- InChIKey
XXUJCIFAKQDYHT-UHFFFAOYSA-N- Molecular formula
- C18H26N2O4S2
- Average molar mass
- 398.5 g/mol
- Monoisotopic mass
- 398.13339931
Names & identifiers
- Preferred name
- Ethanethiol, 2-(6-(4-methyl-2-quinolyloxy)hexyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 4-methyl-2-[6-(2-sulfosulfanylethylamino)hexoxy]quinoline
- English name
- 2-[6-(4-Methyl-2-quinolyloxy)hexyl]aminoethanethiol sulfate
- Molecular formula
- C18H26N2O4S2
- Molecular weight
- 398.54
Names & synonyms
BRN 166215441287-40-5Ethanethiosulfuric acid, 2-(6-(4-methyl-2-quinolyloxy)hexyl)amino-S-2-((6-(4-Methyl-2-quinolyloxy)hexyl)amino)ethyl hydrogen thiosulfateThiosulfuric acid, S-(2-((6-(4-methyl-2-quinolyloxy)hexyl)amino)ethyl) esterEthanethiol, 2-(6-(4-methyl-2-quinolyloxy)hexyl)amino-, hydrogen sulfate (ester)RefChem:340503s-[2-({6-[(4-methylquinolin-2-yl)oxy]hexyl}amino)ethyl] hydrogen sulfurothioateDTXSID309615742-[6-(4-Methyl-2-quinolyloxy)hexyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[6-[(4-methyl-2-quinolinyl)oxy]hexyl]amino]ethyl] ester
Database identifiers
- CAS
41287-40-5- PubChem CID
- 218780
- DTXSID
DTXSID30961574- Nikkaji
- J87.793J
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 484
Physicochemical properties
- Density
- 1.269 · 1.269±0.06 g/cm3(Predicted)
- pka
- -4.41 · -4.41±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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