Basic information
- CAS
23563-77-1- Standard SMILES
O=C(CCOS(=O)(=O)O)c1ccc(NCCNCCS)cc1- InChIKey
XDJAPCFNIUEZDN-UHFFFAOYSA-N- Molecular formula
- C13H20N2O5S2
- Average molar mass
- 348.4 g/mol
- Monoisotopic mass
- 348.08136409
Names & identifiers
- Preferred name
- Benzoic acid, p-((2-((2-mercaptoethyl)amino)ethyl)amino)-, ethyl ester, hydrogen sulfate (ester)
- IUPAC
- [3-oxo-3-[4-[2-(2-sulfanylethylamino)ethylamino]phenyl]propyl] hydrogen sulfate
Names & synonyms
23563-77-1p-((2-((2-Mercaptoethyl)amino)ethyl)amino)benzoic acid ethyl ester hydrogen sulfateBenzoic acid, p-((2-((2-mercaptoethyl)amino)ethyl)amino)-, ethyl ester, hydrogen sulfate (ester)DTXSID30178160S-2-(2-(p-Ethoxycarbonylanilino)ethylamino)ethyl hydrogenthiosulfateRefChem:327787DTXCID601006513-oxo-3-[4-({2-[(2-sulfanylethyl)amino]ethyl}amino)phenyl]propyl hydrogen sulfate
Database identifiers
- CAS
23563-77-1- PubChem CID
- 211754
- DTXSID
DTXSID30178160
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 417
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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