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Rhodamine B, hexyl ester, perchlorate

CAT: 0572-TRC-R318678-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R318678-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
877933-92-1
Hazard Statement
No Data Available
Smiles
CCCCCCOC(=O)c1ccccc1c2c3ccc(cc3[o+]c4cc(ccc24)N(CC)CC)N(CC)CC.[O-]Cl(=O)(=O)=O
Molecular Formula
C34 H43 N2 O3 . Cl O4
Molecular Weight
627.167
InChI
InChI=1S/C34H43N2O3.ClHO4/c1-6-11-12-15-22-38-34(37)28-17-14-13-16-27(28)33-29-20-18-25(35(7-2)8-3)23-31(29)39-32-24-26(19-21-30(32)33)36(9-4)10-5;2-1(3,4)5/h13-14,16-21,23-24H,6-12,15,22H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
Additionnal Information
IUPAC name: hexyl 2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzoate;perchlorate
Shipping Conditions
Room Temperature

Chemical Information

Rhodamine B, hexyl ester, perchlorate
CAS Number877933-92-1
PubChem CID131886495
IUPAC Name[6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium perchlorate
Molecular FormulaC34H43ClN2O7
Molecular Weight627.2
Topological Polar Surface Area116
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count44
Formal Charge0
Complexity1000
SMILES
CCCCCCOC(=O)C1=CC=CC=C1C2=C3C=CC(=[N+](CC)CC)C=C3OC4=C2C=CC(=C4)N(CC)CC.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C34H43N2O3.ClHO4/c1-6-11-12-15-22-38-34(37)28-17-14-13-16-27(28)33-29-20-18-25(35(7-2)8-3)23-31(29)39-32-24-26(19-21-30(32)33)36(9-4)10-5;2-1(3,4)5/h13-14,16-21,23-24H,6-12,15,22H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
DXVRSHBOEZJXMB-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Rhodamine B, hexyl ester, perchlorate
CAS: 877933-92-1
CID: 131886495
Formula: C34H43ClN2O7
MW: 627.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight627.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass626.2758794
Monoisotopic Mass626.2758794
Topological Polar Surface Area116 Ų
Heavy Atom Count44
Formal Charge0
Complexity1000
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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