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CB5660386

CAT: 0013-GTR19209613-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209613-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
CB5660386
CAS Number
1508276-63-8
Smiles
Cl (=O) (=O) (=O) [O-].CC\1 (C) C=2C (N (C) /C1=C\C=C\C3=[N+] (CC) C=4C (S3) =CC=CC4) =CC=CC2
Molecular Formula
C23H25ClN2O4S
Molecular Weight
460.97
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium perchlorate
CAS Number1508276-63-8
PubChem CID5724696
IUPAC Name3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium perchlorate
Molecular FormulaC23H25ClN2O4S
Molecular Weight461.0
Topological Polar Surface Area110
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity662
SMILES
CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C\3/C(C4=CC=CC=C4N3C)(C)C.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C23H25N2S.ClHO4/c1-5-25-19-13-8-9-14-20(19)26-22(25)16-10-15-21-23(2,3)17-11-6-7-12-18(17)24(21)4;2-1(3,4)5/h6-16H,5H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
LZBKRRHCGXRSNJ-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 3-ethyl-2-[(E,3Z)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium perchlorate
CAS: 1508276-63-8
CID: 5724696
Formula: C23H25ClN2O4S
MW: 461.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass460.1223562
Monoisotopic Mass460.1223562
Topological Polar Surface Area110 Ų
Heavy Atom Count31
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
T70517-01CB5660386

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