1H-Indole-3-carboxylic acid, 5-(2-(2-(diethylamino)ethoxy)-2-oxoethoxy)-2-methyl-1-(2-methylphenyl)-, 2-(diethylamino)ethyl ester, dicitrate
Basic information
- CAS
68360-95-2- Standard SMILES
CC[NH+](CC)CCOC(=O)COc1ccc2c(c1)c(C(=O)OCC[NH+](CC)CC)c(C)n2-c1ccccc1C.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O- InChIKey
MYTFFQYNMBERPG-UHFFFAOYSA-N- Molecular formula
- C43H59N3O19
- Average molar mass
- 921.9 g/mol
- Monoisotopic mass
- 921.37427666
Names & identifiers
- Preferred name
- 1H-Indole-3-carboxylic acid, 5-(2-(2-(diethylamino)ethoxy)-2-oxoethoxy)-2-methyl-1-(2-methylphenyl)-, 2-(diethylamino)ethyl ester, dicitrate
- IUPAC
- bis(3-carboxy-3,5-dihydroxy-5-oxopentanoate);2-[2-[3-[2-(diethylazaniumyl)ethoxycarbonyl]-2-methyl-1-(2-methylphenyl)indol-5-yl]oxyacetyl]oxyethyl-diethylazanium
Names & synonyms
68360-95-21H-Indole-3-carboxylic acid, 5-(2-(2-(diethylamino)ethoxy)-2-oxoethoxy)-2-methyl-1-(2-methylphenyl)-, 2-(diethylamino)ethyl ester, dicitrate1-o-Tolyl-2-methyl-3-carboxyindolyl-5-hydroxyacetic acid bis-diethylaminoethyl ester dicitrateDTXSID80218500RefChem:239099DTXCID601409912-[({[3-{[2-(Diethylazaniumyl)ethoxy]carbonyl}-2-methyl-1-(2-methylphenyl)-1H-indol-5-yl]oxy}acetyl)oxy]-N,N-diethylethan-1-aminium bis(3,4-dicarboxy-3-hydroxybutanoate)
Database identifiers
- CAS
68360-95-2- PubChem CID
- 50158
- DTXSID
DTXSID80218500
Properties
Computed structural properties
- Topological polar surface area
- 346 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 25
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 984
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