Basic information
- CAS
2509-06-0- Standard SMILES
CN(C)c1ccc2c(CCC(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.[Cl-]- InChIKey
PWRXRKRLQRNESS-UHFFFAOYSA-N- Molecular formula
- C20H23ClN2O3
- Average molar mass
- 374.9 g/mol
- Monoisotopic mass
- 374.1397203
Names & identifiers
- Preferred name
- Xanthylium, 9-(2-carboxyethyl)-3,6-bis(dimethylamino)-, chloride (1:1)
- IUPAC
- [9-(2-carboxyethyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
Names & synonyms
2509-06-0RefChem:1101083Xanthylium, 9-(2-carboxyethyl)-3,6-bis(dimethylamino)-, chloride (1:1)Rhodamine S ExtraXanthylium, 9-(2-carboxyethyl)-3,6-bis(dimethylamino)-, chloride(9-(2-Carboxyethyl)-6-(dimethylamino)-3H-xanthenylidene)dimethylammonium chlorideMethanaminium, N-(9-(2-carboxyethyl)-6-(dimethylamino)-3H-xanthen-3-ylidene)-N-methyl-, ClSCHEMBL2478447
Database identifiers
- CAS
2509-06-0- PubChem CID
- 65189
Properties
Computed structural properties
- Topological polar surface area
- 52.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 637
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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