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Filricianine

CAT: 0804-HY-159841Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-159841Size:1 Each
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Description
Filricianine is a diagnostic imaging agent[1].
CAS Number
2140857-94-7
UNSPSC
12352005
Target
Biochemical Assay Reagents
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/filricianine.html
Smiles
O=C(CCCC1(C)C2=C([N+](CCCS(=O)([O-])=O)=C1/C=C\C3=C(/C(CCC3)=C/C=C4N(CCCS(=O)(O)=O)C5=C(C\4(C)C)C=CC=C5)OC6=CC=C(S(=O)(O)=O)C=C6)C=CC=C2)O
Molecular Formula
C45H52N2O12S3
Molecular Weight
909.10
References & Citations
[1]International Nonproprietary Names for Pharmaceutical Substances (INN) . WHO Drug Information, Vol. 38, No. 2, 2024.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Filricianine
CAS Number2140857-94-7
PubChem CID172866829
IUPAC Name3-[3-(3-carboxypropyl)-2-[2-[3-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methylindol-1-yl]propane-1-sulfonate
Molecular FormulaC45H52N2O12S3
Molecular Weight909.1
XLogP5.1
Topological Polar Surface Area244
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count17
Heavy Atom Count62
Formal Charge0
Complexity2120
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4CCCS(=O)(=O)[O-])(C)CCCC(=O)O)CCC3)OC6=CC=C(C=C6)S(=O)(=O)O)CCCS(=O)(=O)O)C
InChI
InChI=1S/C45H52N2O12S3/c1-44(2)36-14-4-6-16-38(36)46(28-10-30-60(50,51)52)40(44)25-19-32-12-8-13-33(43(32)59-34-21-23-35(24-22-34)62(56,57)58)20-26-41-45(3,27-9-18-42(48)49)37-15-5-7-17-39(37)47(41)29-11-31-61(53,54)55/h4-7,14-17,19-26H,8-13,18,27-31H2,1-3H3,(H3-,48,49,50,51,52,53,54,55,56,57,58)
InChIKey
OGIBAYOMUKQFLE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Filricianine
CAS: 2140857-94-7
CID: 172866829
Formula: C45H52N2O12S3
MW: 909.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight909.1
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count17
Exact Mass908.26823862
Monoisotopic Mass908.26823862
Topological Polar Surface Area244 Ų
Heavy Atom Count62
Formal Charge0
Complexity2120
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count3
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T201122-01Filricianine
GTR19335495-01Filricianine sodium

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