Basic information
- CAS
15499-10-2- Standard SMILES
CC[NH+](CC)CCOC(=O)CCNc1cccccc1=O.O=C([O-])CC(CO)(C(=O)O)C(=O)O- InChIKey
WIZMSHHZGYYWOE-UHFFFAOYSA-N- Molecular formula
- C22H32N2O10
- Average molar mass
- 484.5 g/mol
- Monoisotopic mass
- 484.20569522
Names & identifiers
- Preferred name
- beta-Alanine, N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, 2-(diethylamino)ethyl ester, citrate (1:1)
- IUPAC
- 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate;diethyl-[2-[3-[(7-oxocyclohepta-1,3,5-trien-1-yl)amino]propanoyloxy]ethyl]azanium
Names & synonyms
beta-Alanine, N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, 2-(diethylamino)ethyl ester, citrate (1:1)15499-10-2DTXSID70165771N-(7-Oxo-1,3,5-cycloheptatrien-1-yl)-beta-alanine 2-(diethylamino)ethyl ester citrateRefChem:328926DTXCID4088262N,N-Diethyl-2-{[N-(7-oxocyclohepta-1,3,5-trien-1-yl)-beta-alanyl]oxy}ethan-1-aminium 3,3-dicarboxy-4-hydroxybutanoate
Database identifiers
- CAS
15499-10-2- PubChem CID
- 27344
- DTXSID
DTXSID70165771
Properties
Computed structural properties
- Topological polar surface area
- 195 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 14
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 659
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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