Basic information
- CAS
100311-17-9- Standard SMILES
CCCOc1cc(N)ccc1C(=O)SCC[NH+](CC)CC.O=P([O-])(O)O- InChIKey
CXAPPZVEGXVPKZ-UHFFFAOYSA-N- Molecular formula
- C16H29N2O6PS
- Average molar mass
- 408.5 g/mol
- Monoisotopic mass
- 408.14839482
Names & identifiers
- Preferred name
- Benzoic acid, 4-amino-2-propoxythio-, S-(2-(diethylamino)ethyl) ester, hydrogen phosphate
- IUPAC
- 2-(4-amino-2-propoxybenzoyl)sulfanylethyl-diethylazanium;dihydrogen phosphate
Names & synonyms
WIN 3766100311-17-94-Amino-2-propoxythiobenzoic acid S-(2-(diethylamino)ethyl) ester hydrogen phosphateBenzoic acid, 4-amino-2-propoxythio-, S-(2-(diethylamino)ethyl) ester, hydrogen phosphateDTXSID40143147RefChem:327518DTXCID60656382-[(4-Amino-2-propoxybenzoyl)sulfanyl]-N,N-diethylethan-1-aminium dihydrogen phosphate
Database identifiers
- CAS
100311-17-9- PubChem CID
- 57742
- DTXSID
DTXSID40143147
Properties
Computed structural properties
- Topological polar surface area
- 163 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 348
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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