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IR 813 tosylate

CAT: 0013-GTR19319215-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19319215-01Size:50 mg
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Description
IR 813 tosylate is a near-infrared fluorescent dye with excitation/emission at 815/840 nm. It is widely used in preclinical research for in vivo imaging applications, such as non-invasive tracking and mapping of lymphatic drainage and sentinel lymph nodes in animal models.
CAS Number
134127-48-3
Molecular Weight
755.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-(2-(2-Chloro-3-(2-(1,3-dihydro-1,1,3-trimethyl-2H-benzo(e)-indol-2-ylidene)-ethylidene)-1-cyclohexen-1-yl)-ethenyl)-1,1,3-trimethyl-1H-benzo(e)indolium 4-methylbenzenesulfonate
CAS Number134127-48-3
PubChem CID44669077
IUPAC Name(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate
Molecular FormulaC47H47ClN2O3S
Molecular Weight755.4
Topological Polar Surface Area71.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count54
Formal Charge0
Complexity1360
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)/C=C/C4=C(/C(=C/C=C/5\C(C6=C(N5C)C=CC7=CC=CC=C76)(C)C)/CCC4)Cl)C
InChI
InChI=1S/C40H40ClN2.C7H8O3S/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,12-13,16-25H,11,14-15H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey
LQVQHHTYXSPHSQ-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 2-(2-(2-Chloro-3-(2-(1,3-dihydro-1,1,3-trimethyl-2H-benzo(e)-indol-2-ylidene)-ethylidene)-1-cyclohexen-1-yl)-ethenyl)-1,1,3-trimethyl-1H-benzo(e)indolium 4-methylbenzenesulfonate
CAS: 134127-48-3
CID: 44669077
Formula: C47H47ClN2O3S
MW: 755.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight755.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass754.2995922
Monoisotopic Mass754.2995922
Topological Polar Surface Area71.8 Ų
Heavy Atom Count54
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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