Basic information
- CAS
41287-45-0- Standard SMILES
O=S(=O)(O)SCCNCCCCCOc1nccc2ccccc12- InChIKey
HCCCKSXKQMGUDF-UHFFFAOYSA-N- Molecular formula
- C16H22N2O4S2
- Average molar mass
- 370.5 g/mol
- Monoisotopic mass
- 370.10209918
Names & identifiers
- Preferred name
- Ethanethiol, 2-(5-(1-isoquinolyloxy)pentyl)amino-, hydrogen sulfate (ester)
- IUPAC
- 1-[5-(2-sulfosulfanylethylamino)pentoxy]isoquinoline
- English name
- 2-[5-(1-Isoquinolyloxy)pentyl]aminoethanethiol sulfate
- Molecular formula
- C16H22N2O4S2
- Molecular weight
- 370.49
Names & synonyms
BRN 166016641287-45-0S-2-((5-(1-Isoquinolyloxy)pentyl)amino)ethyl hydrogen thiosulfateEthanethiosulfuric acid, 2-(5-(1-isoquinolyloxy)pentyl)amino-Thiosulfuric acid, S-(2-(5-(1-isoquinolyloxy)pentyl)amino)ethyl esterEthanethiol, 2-(5-(1-isoquinolyloxy)pentyl)amino-, hydrogen sulfate (ester)RefChem:340461DTXSID70961578S-[2-({5-[(Isoquinolin-1-yl)oxy]pentyl}amino)ethyl] hydrogen sulfurothioateReaxys ID: 16601662-[5-(1-Isoquinolyloxy)pentyl]aminoethanethiol sulfateThiosulfuric acid (H2S2O3), S-[2-[[5-(1-isoquinolinyloxy)pentyl]amino]ethyl] ester
Database identifiers
- CAS
41287-45-0- PubChem CID
- 218784
- DTXSID
DTXSID70961578- Nikkaji
- J87.768I
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 442
Physicochemical properties
- Density
- 1.317 · 1.317±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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