Basic information
- CAS
13082-47-8- Standard SMILES
CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1.[OH-]- InChIKey
ROBRTKNZGHQYCR-UHFFFAOYSA-N- Molecular formula
- C28H32N2O4
- Average molar mass
- 460.6 g/mol
- Monoisotopic mass
- 460.23620751
Names & identifiers
- Preferred name
- Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, hydroxide (1:1)
- IUPAC
- [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium hydroxide
Names & synonyms
13082-47-8EINECS 235-992-6DTXSID30884572Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, hydroxideXanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, hydroxide (1:1)Ammonium, (9-(o-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene)diethyl-, hydroxideRefChem:195210DTXCID5010240069-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium hydroxide[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;hydroxideNS000848469-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthen-10-ium hydroxide
Database identifiers
- CAS
13082-47-8- PubChem CID
- 65201
- DTXSID
DTXSID30884572- EC Number
- 235-992-6
Properties
Computed structural properties
- Topological polar surface area
- 53.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 811
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationXanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, hydroxide (1:1): ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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