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Chromoionophore XIII

CAT: 0931-T82727-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82727-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
135656-96-1
Target
Others
Related Pathways
Others
Bioactivity
Chromoionophore XIII (SNARF-DE), functioning as a pH sensor, is excitable with red light. Its unique properties impart lipophilicity and prevent the lactonization of the dye in apolar environments, ensuring the molecule's water insolubility [1].
Smiles
O=C(OCCCCCCCCCC)C=1C=CC=CC1C=2C=3C=CC(=CC3[O+]=C4C=5C=CC(O)=CC5C=CC42)N(CC)CC.O=Cl(=O)(=O)[O-]
Molecular Formula
C38H44ClNO8
Molecular Weight
678.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Chromoionophore XIII
CAS Number135656-96-1
PubChem CID16211960
IUPAC Name[7-(2-decoxycarbonylphenyl)-3-hydroxybenzo[c]xanthen-10-ylidene]-diethylazanium perchlorate
Molecular FormulaC38H44ClNO8
Molecular Weight678.2
Topological Polar Surface Area133
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Heavy Atom Count48
Formal Charge0
Complexity1160
SMILES
CCCCCCCCCCOC(=O)C1=CC=CC=C1C2=C3C=CC(=[N+](CC)CC)C=C3OC4=C2C=CC5=C4C=CC(=C5)O.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C38H43NO4.ClHO4/c1-4-7-8-9-10-11-12-15-24-42-38(41)32-17-14-13-16-31(32)36-33-22-19-28(39(5-2)6-3)26-35(33)43-37-30-23-20-29(40)25-27(30)18-21-34(36)37;2-1(3,4)5/h13-14,16-23,25-26H,4-12,15,24H2,1-3H3;(H,2,3,4,5)
InChIKey
DWDBGBLRJZYBTF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chromoionophore XIII
CAS: 135656-96-1
CID: 16211960
Formula: C38H44ClNO8
MW: 678.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight678.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Exact Mass677.2755451
Monoisotopic Mass677.2755451
Topological Polar Surface Area133 Ų
Heavy Atom Count48
Formal Charge0
Complexity1160
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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