2-Anthracenesulfonic acid, 4,4'-((1,4-dioxo-2-butene-1,4-diyl)bis(imino-4,1-phenyleneimino))bis(1-amino-9,10-dihydro-9,10-dioxo-, disodium salt
Basic information
- CAS
71873-45-5- Standard SMILES
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(NC(=O)/C=C/C(=O)Nc3ccc(Nc4cc(S(=O)(=O)[O-])c(N)c5c4C(=O)c4ccccc4C5=O)cc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]- InChIKey
XOMNOKKFFFJVHS-QIKYXUGXSA-L- Molecular formula
- C44H28N6Na2O12S2
- Average molar mass
- 942.8 g/mol
- Monoisotopic mass
- 942.10020126
Names & identifiers
- Preferred name
- 2-Anthracenesulfonic acid, 4,4'-((1,4-dioxo-2-butene-1,4-diyl)bis(imino-4,1-phenyleneimino))bis(1-amino-9,10-dihydro-9,10-dioxo-, disodium salt
- IUPAC
- disodium;1-amino-4-[4-[[(E)-4-[4-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonate
Names & synonyms
2-Anthracenesulfonic acid, 4,4'-((1,4-dioxo-2-butene-1,4-diyl)bis(imino-4,1-phenyleneimino))bis(1-amino-9,10-dihydro-9,10-dioxo-, disodium salt2-Anthracenesulfonic acid, 4,4'-((1,4-dioxo-2-butene-1,4-diyl)bis(imino-4,1-phenyleneimino))bis(1-amino-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)EINECS 276-122-5XOMNOKKFFFJVHS-QIKYXUGXSA-LDisodium 4,4'-((1,4-dioxo-2-butene-1,4-diyl)bis(imino-4,1-phenyleneimino))bis(1-amino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonate)
Database identifiers
- CAS
71873-45-5- PubChem CID
- 44149656
- Nikkaji
- J318.796I
Properties
Computed structural properties
- Topological polar surface area
- 334 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 8
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,920
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Compound notes
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