Basic information
- CAS
90066-13-0- Standard SMILES
CCN(CC)c1ccc2c(-c3ccc(C(=O)[O-])cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1- InChIKey
NZRQKXUQAXJACC-UHFFFAOYSA-N- Molecular formula
- C29H30N2O5
- Average molar mass
- 486.6 g/mol
- Monoisotopic mass
- 486.21547206
Names & identifiers
- Preferred name
- xanthylium, 9-(2,4-dicarboxyphenyl)-3,6-bis(diethylamino)-, inner salt
- IUPAC
- 3-carboxy-4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate
- English name
- 9-(2-Carboxylato-4-carboxyphenyl)-3,6-bis(diethylamino)xanthylium
- Molecular formula
- C29H30N2O5
- Molecular weight
- 486.57
Names & synonyms
90066-13-0Xanthylium, 9-(2,4-dicarboxyphenyl)-3,6-bis(diethylamino)-, inner saltXanthylium, 9-(2,4-dicarboxyphenyl)-3,6-bis(diethylamino)-, hydroxide, inner saltRefChem:1952063-carboxy-4-[6-(diethylamino)-3-(diethyliminio)-3h-xanthen-9-yl]benzoate3-carboxy-4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoateDTXSID00944915NZRQKXUQAXJACC-UHFFFAOYSA-N2-[3,6-Bis(diethylamino)xanthen-10-ium-9-yl]-5-carboxybenzoate9-(2-Carboxylato-4-carboxyphenyl)-3,6-bis(diethylamino)xanthylium
Database identifiers
- CAS
90066-13-0- PubChem CID
- 75003
- DTXSID
DTXSID00944915- Nikkaji
- J1.816.904E、J301.879B
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 92.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 930
Physicochemical properties
- EPA Substance Registry System
- 9 · Xanthylium, 9-(2,4-dicarboxyphenyl)-3,6-bis(diethylamino)-, inner salt (90066-13-0)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationXanthylium, 9-(2,4-dicarboxyphenyl)-3,6-bis(diethylamino)-, inner salt: INACTIVE
Suppliers2 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
深圳市金赛途生物科技有限公司0755-23251735 13302967066 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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