Basic information
- CAS
4568-45-0- Standard SMILES
Nc1c(-c2nc3cc4c(OS(=O)(=O)O)c5ccccc5c(OS(=O)(=O)O)c4cc3o2)ccc2c(OS(=O)(=O)O)c3ccccc3c(OS(=O)(=O)O)c12- InChIKey
QZXVIVPPIIRMCP-UHFFFAOYSA-N- Molecular formula
- C29H18N2O17S4
- Average molar mass
- 794.7 g/mol
- Monoisotopic mass
- 793.9488318
Names & identifiers
- Preferred name
- 2-(1-Amino-9,10-bis(sulphooxy)-2-anthryl)anthra(2,3-d)oxazole-5,10-diyl bis(hydrogen sulphate)
- IUPAC
- [2-(1-amino-9,10-disulfooxyanthracen-2-yl)-5-sulfooxynaphtho[3,2-f][1,3]benzoxazol-10-yl] hydrogen sulfate
- English name
- 2-[1-amino-9,10-bis(sulphooxy)-2-anthryl]anthra[2,3-d]oxazole-5,10-diyl bis(hydrogen sulphate)
- Molecular formula
- C29H18N2O17S4
- Molecular weight
- 794.72
Names & synonyms
4568-45-02-(1-Amino-9,10-bis(sulphooxy)-2-anthryl)anthra(2,3-d)oxazole-5,10-diyl bis(hydrogen sulphate)EINECS 224-946-0SCHEMBL26504442DTXSID20196590QZXVIVPPIIRMCP-UHFFFAOYSA-NNS000315522-[1-Amino-9,10-bis(sulfooxy)anthracen-2-yl]anthra[2,3-d][1,3]oxazole-5,10-diyl bis(hydrogen sulfate)2-[1-amino-9,10-bis(sulphooxy)-2-anthryl]anthra[2,3-d]oxazole-5,10-diyl bis(hydrogen sulphate)2-[1-Amino-9,10-bis(sulfooxy)anthracen-2-yl]anthra[2,3-d]oxazole-5,10-diylbis(hydrogen sulfate)Anthra[2,3-d]oxazole-5,10-diol, 2-[1-amino-9,10-bis(sulfooxy)-2-anthracenyl]-, 5,10-bis(hydrogen sulfate)
Database identifiers
- CAS
4568-45-0- PubChem CID
- 78322
- DTXSID
DTXSID20196590- EC Number
- 224-946-0
- Nikkaji
- J297.823G
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 340 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 9
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,760
Physicochemical properties
- Density
- 1.949 · 1.949±0.06 g/cm3(Predicted)
- pka
- -6.08 · -6.08±0.18(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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