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Rhodamine 800 100mg

CAT: 0628-A19863-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A19863-100Size:100 mg
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CAS Number
137993-41-0

Chemical Information

Rhodamine 800

structure in first source

CAS Number137993-41-0
PubChem CID127750
IUPAC Name3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene-16-carbonitrile perchlorate
Molecular FormulaC26H26ClN3O5
Molecular Weight496.0
Topological Polar Surface Area114
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Heavy Atom Count35
Formal Charge0
Complexity1020
SMILES
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C#N)CCC7.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C26H26N3O.ClHO4/c27-15-22-20-13-16-5-1-9-28-11-3-7-18(23(16)28)25(20)30-26-19-8-4-12-29-10-2-6-17(24(19)29)14-21(22)26;2-1(3,4)5/h13-14H,1-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKey
HACOCUMLBPNDIN-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Rhodamine 800
CAS: 137993-41-0
CID: 127750
Formula: C26H26ClN3O5
MW: 496.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count0
Exact Mass495.1560986
Monoisotopic Mass495.1560986
Topological Polar Surface Area114 Ų
Heavy Atom Count35
Formal Charge0
Complexity1020
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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