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Xylylazo Violet I

CAT: 1489-X7970Size: 1 gDry Ice: NoHazardous: No
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CAT#:1489-X7970Size:1 g
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CAS Number
14936-97-1

Chemical Information

Sodium 3-[[3-[[(2,4-dimethylphenyl)amino]carbonyl]-2-hydroxy-1-naphthyl]azo]-4-hydroxybenzenesulphonate

See also: xylidyl blue i, sodium salt (annotation moved to).

CAS Number14936-97-1
PubChem CID135442960
IUPAC Namesodium 3-[[3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-hydroxybenzenesulfonate
Molecular FormulaC25H20N3NaO6S
Molecular Weight513.5
Topological Polar Surface Area160
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity884
SMILES
CC1=CC(=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)S(=O)(=O)[O-])O)C.[Na+]
InChI
InChI=1S/C25H21N3O6S.Na/c1-14-7-9-20(15(2)11-14)26-25(31)19-12-16-5-3-4-6-18(16)23(24(19)30)28-27-21-13-17(35(32,33)34)8-10-22(21)29;/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34);/q;+1/p-1
InChIKey
LKSHJHJGLORTGD-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Sodium 3-[[3-[[(2,4-dimethylphenyl)amino]carbonyl]-2-hydroxy-1-naphthyl]azo]-4-hydroxybenzenesulphonate
CAS: 14936-97-1
CID: 135442960
Formula: C25H20N3NaO6S
MW: 513.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass513.09705082
Monoisotopic Mass513.09705082
Topological Polar Surface Area160 Ų
Heavy Atom Count36
Formal Charge0
Complexity884
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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