2,2'-[(9,10-Dioxo-9,10-dihydroanthracene-1,4-diyl)diimino]bis(5-butylbenzenesulfonic acid)
Basic information
- CAS
3773-10-2- Standard SMILES
CCCCc1ccc(Nc2ccc(Nc3ccc(CCCC)cc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1- InChIKey
NGYPWHPOBQILDJ-UHFFFAOYSA-N- Molecular formula
- C34H34N2O8S2
- Average molar mass
- 662.8 g/mol
- Monoisotopic mass
- 662.17565839
Overview
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Names & identifiers
- Preferred name
- 2,2'-[(9,10-Dioxo-9,10-dihydroanthracene-1,4-diyl)diimino]bis(5-butylbenzenesulfonic acid)
- IUPAC
- 5-butyl-2-[[4-(4-butyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Names & synonyms
3773-10-26,6'-((9,10-Dioxo-9,10-dihydroanthracene-1,4-diyl)bis(azanediyl))bis(3-butylbenzenesulfonic acid)NSC2954422,2'-[(9,10-dioxo-9,10-dihydroanthracene-1,4-diyl)diimino]bis(5-butylbenzenesulfonic acid)SCHEMBL9131543CHEMBL1092750DTXSID90863787NGYPWHPOBQILDJ-UHFFFAOYSA-NNSC-2954425-butyl-2-[[4-(4-butyl-2-sulfo-anilino)-9,10-dioxo-1-anthryl]amino]benzenesulfonic acid2,2'-[(9,10-Dioxo-9,10-dihydroanthracene-1,4-diyl)bis(azanediyl)]bis(5-butylbenzene-1-sulfonic acid)2,2a(2)-[(9,10-Dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[5-butylbenzenesulfonic acid]
Database identifiers
- CAS
3773-10-2、6408-57-7- PubChem CID
- 80838
- DTXSID
DTXSID90863787- ChEMBL
CHEMBL1092750- EC Number
- 223-222-1
- Nikkaji
- J217.672F
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
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Compound notes
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