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Food Blue 2:1

CAT: 0926-TCA92142-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-TCA92142-01Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
68921-42-6
MDL Number
MFCD00198070
Smiles
CCN (CC1=CC (=CC=C1) S (=O) (=O) [O-]) C2=CC=C (C=C2) C (=C3C=CC (=[N+] (CC) CC4=CC (=CC=C4) S (=O) (=O) O) C=C3) C5=CC=CC=C5S (=O) (=O) O.[Al]
Molecular Formula
3C37H34N2O9S3·2Al
Molecular Weight
775.86 g/mol
Controlled
No

Chemical Information

Brillant blue

See also: Aquashade (annotation moved to); FD&C Blue No. 1 (annotation moved to); C.I. Acid Blue 9 (annotation moved to) ... View More ...

CAS Number68921-42-6
PubChem CID123671
IUPAC Name3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate
Molecular FormulaC37H36N2O9S3
Molecular Weight748.9
XLogP4.7
Topological Polar Surface Area197
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count51
Formal Charge0
Complexity1630
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)O
InChI
InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)
InChIKey
CTRXDTYTAAKVSM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Brillant blue
CAS: 68921-42-6
CID: 123671
Formula: C37H36N2O9S3
MW: 748.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight748.9
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass748.15829425
Monoisotopic Mass748.15829425
Topological Polar Surface Area197 Ų
Heavy Atom Count51
Formal Charge0
Complexity1630
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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