Xylene cyanol free acid
Basic information
- CAS
21563-96-2- Standard SMILES
CCN=C1C=CC(=C(c2ccc(NCC)c(C)c2)c2cc(O)c(S(=O)(=O)O)cc2S(=O)(=O)O)C=C1C- InChIKey
NSKAASUNQKDGPA-UHFFFAOYSA-N- Molecular formula
- C25H28N2O7S2
- Average molar mass
- 532.6 g/mol
- Monoisotopic mass
- 532.13379358
Overview
See also: Xylene cyanol FF (annotation moved to).
Names & identifiers
- Preferred name
- Xylene cyanol free acid
- IUPAC
- 4-[[4-(ethylamino)-3-methylphenyl]-(4-ethylimino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-6-hydroxybenzene-1,3-disulfonic acid
Names & synonyms
4463-44-9Xylene cyanol free acid2NP5GW468D4-((4-(Ethylamino)-3-methylphenyl)(4-(ethylimino)-3-methylcyclohexa-2,5-dien-1-ylidene)methyl)-6-hydroxybenzene-1,3-disulfonic acid1,3-Benzenedisulfonic acid, 4-[[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methyl-2,5-cyclohexadien-1-ylidene]methyl]-6-hydroxy-21563-96-24-[[4-(Ethylamino)-3-methylphenyl][4-(ethylimino)-3-methyl-2,5-cyclohexadien-1-ylidene]methyl]-6-hydroxy-1,3-benzenedisulfonic acidToluene-2,4-disulfonic acid, alpha-[4-(ethylamino)-m-tolyl]-alpha-[4-(ethylimino)-3-methyl-2,5-cyclohexadien-1-ylidene]-5-hydroxy-
Database identifiers
- CAS
21563-96-2、4463-44-9- PubChem CID
- 428499
- UNII
- 2NP5GW468D
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,140
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
1,3-Benzenedisulphonic acid, 4-((4-(ethylamino)-3-methylphenyl)(4-(ethylimino)-3-methyl-2,5-cyclohexadien-1- ylidene)methyl)-6-hydroxy-, monosodium salt: Does not have an individual approval but may be used under an appropriate group standard
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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