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Acid Blue 1

CAT: 0127-OR1012206-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1012206-01Size:1 g
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CAS Number
116-95-0
MDL Number
MFCD00012119
Purity
IND
Smiles
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)[O-]
Notes
IND

Chemical Information

C.I. Acid Blue 1
CAS Number116-95-0
PubChem CID4294647
IUPAC Name2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
Molecular FormulaC27H32N2O6S2
Molecular Weight544.7
XLogP3.5
Topological Polar Surface Area135
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity1050
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)S(=O)(=O)O)S(=O)(=O)[O-]
InChI
InChI=1S/C27H32N2O6S2/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
InChIKey
IKHKJYWPWWBSFZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of C.I. Acid Blue 1
CAS: 116-95-0
CID: 4294647
Formula: C27H32N2O6S2
MW: 544.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.7
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass544.17017909
Monoisotopic Mass544.17017909
Topological Polar Surface Area135 Ų
Heavy Atom Count37
Formal Charge0
Complexity1050
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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