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91888-69-6

91888-69-6 | Benzothiazolium, 3-ethyl-2-[2-(4-morpholinyl)-1-propenyl]-, perchlorate

CAS No: 91888-69-6 Catalog No: AG006ANM MDL No:

Product Description

Catalog Number:
AG006ANM
Chemical Name:
Benzothiazolium, 3-ethyl-2-[2-(4-morpholinyl)-1-propenyl]-, perchlorate
CAS Number:
91888-69-6
Molecular Formula:
C16H21ClN2O5S
Molecular Weight:
388.8663
IUPAC Name:
4-[1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]morpholine;perchlorate
InChI:
InChI=1S/C16H21N2OS.ClHO4/c1-3-18-14-6-4-5-7-15(14)20-16(18)12-13(2)17-8-10-19-11-9-17;2-1(3,4)5/h4-7,12H,3,8-11H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
SIFMOOKFEDSQSY-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CC[n+]1c(C=C(N2CCOCC2)C)sc2c1cccc2

Properties

Complexity:
450  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.086g/mol
Formal Charge:
0
Heavy Atom Count:
25  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
388.863g/mol
Monoisotopic Mass:
388.086g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1  

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