Basic information
- CAS
75701-31-4- Standard SMILES
CCN(CC)c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1- InChIKey
FAOJCBVUFJXHKQ-UHFFFAOYSA-N- Molecular formula
- C29H30N2O5
- Average molar mass
- 486.6 g/mol
- Monoisotopic mass
- 486.21547206
Names & identifiers
- Preferred name
- xanthylium, 9-(2,5-dicarboxyphenyl)-3,6-bis(diethylamino)-, inner salt
- IUPAC
- 4-carboxy-3-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate
- English name
- 4-carboxy-3-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate
- Molecular formula
- C29H30N2O5
- Molecular weight
- 486.57
Names & synonyms
75701-31-4Xanthylium, 9-(2,5-dicarboxyphenyl)-3,6-bis(diethylamino)-, inner saltXanthylium, 9-(2,5-dicarboxyphenyl)-3,6-bis(diethylamino)-, hydroxide, inner saltRefChem:195207DTXSID401049504-carboxy-3-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate4-carboxy-3-(3-diethylamino-6-diethylazaniumylidene-xanthen-9-yl)benzoateFAOJCBVUFJXHKQ-UHFFFAOYSA-N
Database identifiers
- CAS
75701-31-4- PubChem CID
- 74993
- Nikkaji
- J1.816.905C、J453.482D
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-(2,5-dicarboxyphenyl)-3,6-bis(diethylamino)-, inner salt (75701-31-4)
- 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-(2,5-dicarboxyphenyl)-3,6-bis(diethylamino)-, inner salt: INACTIVE
Suppliers3 total
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
上海腾骞生物科技有限公司021-50895067 18616507272;13681616114;15020344067 · [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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