Xanthylium, 3,6-diamino-9-(2-carboxyphenyl)-, sulfate (1:1)
Basic information
- CAS
63549-46-2- Standard SMILES
Nc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[NH2+])cc-3oc2c1.O=S(=O)([O-])O- InChIKey
SFISRNPASMXQOX-UHFFFAOYSA-N- Molecular formula
- C20H16N2O7S
- Average molar mass
- 428.4 g/mol
- Monoisotopic mass
- 428.06782203
Names & identifiers
- Preferred name
- Xanthylium, 3,6-diamino-9-(2-carboxyphenyl)-, sulfate (1:1)
- IUPAC
- [6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]azanium;hydrogen sulfate
Names & synonyms
Xanthylium, 3,6-diamino-9-(2-carboxyphenyl)-, sulfate (1:1)63549-46-2DTXSID20890920Benzoic acid, 2-(6-amino-3-imino-3H-xanthen-9-yl)-, sulfate (1:1)RefChem:902287DTXCID701030168AKOS0244303113,6-Diamino-9-(2-carboxyphenyl)xanthen-10-ium hydrogen sulfate
Database identifiers
- CAS
63549-46-2- PubChem CID
- 65227
- DTXSID
DTXSID20890920
Properties
Computed structural properties
- Topological polar surface area
- 184 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 731
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationXanthylium, 3,6-diamino-9-(2-carboxyphenyl)-, sulfate (1:1): INACTIVE
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Related reactions
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Compound notes
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