Basic information
- CAS
3773-10-2- Standard SMILES
CCCCc1ccc(S(=O)(=O)O)c(Nc2ccc(Nc3cc(CCCC)ccc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c1- InChIKey
SMKDEHYKQHEJBM-UHFFFAOYSA-N- Molecular formula
- C34H34N2O8S2
- Average molar mass
- 662.8 g/mol
- Monoisotopic mass
- 662.17565839
Names & identifiers
- Preferred name
- 2,2'-((9,10-Dihydro-9,10-dioxo-1,4-anthrylene)diimino)bis(5-butylbenzenesulphonic) acid
- IUPAC
- 4-butyl-2-[[4-(5-butyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Names & synonyms
EINECS 223-222-1NSC 2954422,2'-((9,10-Dihydro-9,10-dioxo-1,4-anthrylene)diimino)bis(5-butylbenzenesulphonic) acidNS00045943
Database identifiers
- CAS
3773-10-2- PubChem CID
- 77401
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 184 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 12
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,180
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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