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Ponceau 4R

CAT: 0607-A4727-1000Size: 1 gDry Ice: NoHazardous: No
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CAT#:0607-A4727-1000Size:1 g
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CAS Number
2611-82-7
Product Name Alternative
sodium (E)-7-hydroxy-8-((4-sulfonatonaphthalen-1-yl)diazenyl)naphthalene-1,3-disulfonate
Sequence
Acid Red 18; New Coccine
Purity
0.998
Solubility
≥8.71 mg/mL in DMSO with ultrasonic; insoluble in EtOH; ≥64.2 mg/mL in H2O
Smiles
OC1=C(/N=N/C2=C(C=CC=C3)C3=C(S(=O)(O[Na])=O)C=C2)C4=C(S(=O)(O[Na])=O)C=C(S(=O)(O[Na])=O)C=C4C=C1
Molecular Formula
C20H11N2Na3O10S3
Molecular Weight
604.46
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

C.I. Acid Red 18, trisodium salt

See also: Ponceau 4R, cochineal red A (annotation moved to); Ponceau 4R (annotation moved to).

CAS Number2611-82-7
PubChem CID17466
IUPAC Nametrisodium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
Molecular FormulaC20H11N2Na3O10S3
Molecular Weight604.5
Topological Polar Surface Area242
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Heavy Atom Count38
Formal Charge0
Complexity1080
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+]
InChI
InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
InChIKey
SWGJCIMEBVHMTA-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of C.I. Acid Red 18, trisodium salt
CAS: 2611-82-7
CID: 17466
Formula: C20H11N2Na3O10S3
MW: 604.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Exact Mass603.92689092
Monoisotopic Mass603.92689092
Topological Polar Surface Area242 Ų
Heavy Atom Count38
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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