1H-Indole-3-carboxylic acid, 5-(2-(2-(diethylamino)ethoxy)-2-oxoethoxy)-1,2-dimethyl-, 2-(diethylamino)ethyl ester, dicitrate, hemihydrate
Basic information
- CAS
68360-93-0- Standard SMILES
CC[NH+](CC)CCOC(=O)COc1ccc2c(c1)c(C(=O)OCC[NH+](CC)CC)c(C)n2C.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O- InChIKey
KZLYEDSQPLUVCZ-UHFFFAOYSA-N- Molecular formula
- C37H55N3O19
- Average molar mass
- 845.8 g/mol
- Monoisotopic mass
- 845.34297653
Names & identifiers
- Preferred name
- 1H-Indole-3-carboxylic acid, 5-(2-(2-(diethylamino)ethoxy)-2-oxoethoxy)-1,2-dimethyl-, 2-(diethylamino)ethyl ester, dicitrate, hemihydrate
- IUPAC
- bis(3-carboxy-3,5-dihydroxy-5-oxopentanoate);2-[2-[3-[2-(diethylazaniumyl)ethoxycarbonyl]-1,2-dimethylindol-5-yl]oxyacetyl]oxyethyl-diethylazanium
Names & synonyms
68360-93-01H-Indole-3-carboxylic acid, 5-(2-(2-(diethylamino)ethoxy)-2-oxoethoxy)-1,2-dimethyl-, 2-(diethylamino)ethyl ester, dicitrate, hemihydrateDTXSID702184981,2-Dimethyl-3-carboxyindolyl-5-hydroxyacetic acid bis-diethylaminoethyl ester dicitrateRefChem:239098DTXCID901409892-({[(3-{[2-(Diethylazaniumyl)ethoxy]carbonyl}-1,2-dimethyl-1H-indol-5-yl)oxy]acetyl}oxy)-N,N-diethylethan-1-aminium bis(3,4-dicarboxy-3-hydroxybutanoate)
Database identifiers
- CAS
68360-93-0- PubChem CID
- 50154
- DTXSID
DTXSID70218498
Properties
Computed structural properties
- Topological polar surface area
- 346 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 24
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 836
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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