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Acid red 114

CAT: 0024-sc-214479Size: 50 gDry Ice: NoHazardous: No
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CAT#:0024-sc-214479Size:50 g
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CAS Number
6459-94-5

Chemical Information

C.I. Acid Red 114

C.I. Acid Red 114 can cause cancer according to The National Toxicology Program.

CAS Number6459-94-5
PubChem CID22960
IUPAC Namedisodium;7-hydroxy-8-[[2-methyl-4-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonate
Molecular FormulaC37H28N4Na2O10S3
Molecular Weight830.8
Topological Polar Surface Area253
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count56
Formal Charge0
Complexity1620
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+]
InChI
InChI=1S/C37H30N4O10S3.2Na/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
InChIKey
HNBQFKZSMFFZQY-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of C.I. Acid Red 114
CAS: 6459-94-5
CID: 22960
Formula: C37H28N4Na2O10S3
MW: 830.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight830.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass830.07629519
Monoisotopic Mass830.07629519
Topological Polar Surface Area253 Ų
Heavy Atom Count56
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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