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Chromoionophore VI

CAT: 0572-TRC-C432930-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C432930-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
138833-47-3
Synonyms
4',5'-Dibromofluorescein Octadecyl Ester; ETH 7075; 2-(4,5-Dibromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)-benzoic Acid Octadecyl Ester
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C2=C3C=CC(=O)C(=C3Oc4c(Br)c(O)ccc24)Br
Molecular Formula
C38H46Br2O5
Molecular Weight
742.59
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Chromoionophore VI
CAS Number138833-47-3
PubChem CID5179130
IUPAC Nameoctadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
Molecular FormulaC38H46Br2O5
Molecular Weight742.6
XLogP13.2
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count20
Heavy Atom Count45
Formal Charge0
Complexity1050
SMILES
CCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4Br)O)Br
InChI
InChI=1S/C38H46Br2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-44-38(43)28-21-18-17-20-27(28)33-29-22-24-31(41)34(39)36(29)45-37-30(33)23-25-32(42)35(37)40/h17-18,20-25,41H,2-16,19,26H2,1H3
InChIKey
CIRQTSPKAXLQLF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chromoionophore VI
CAS: 138833-47-3
CID: 5179130
Formula: C38H46Br2O5
MW: 742.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight742.6
XLogP313.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count20
Exact Mass742.16915
Monoisotopic Mass740.17120
Topological Polar Surface Area72.8 Ų
Heavy Atom Count45
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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