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90328-28-2

90328-28-2 | Benzothiazolium, 3-ethyl-2-[2-(1-naphthalenyl)-1-propenyl]-, iodide

CAS No: 90328-28-2 Catalog No: AG006RQB MDL No:

Product Description

Catalog Number:
AG006RQB
Chemical Name:
Benzothiazolium, 3-ethyl-2-[2-(1-naphthalenyl)-1-propenyl]-, iodide
CAS Number:
90328-28-2
Molecular Formula:
C22H20INS
Molecular Weight:
457.3704
IUPAC Name:
3-ethyl-2-(2-naphthalen-1-ylprop-1-enyl)-1,3-benzothiazol-3-ium;iodide
InChI:
InChI=1S/C22H20NS.HI/c1-3-23-20-13-6-7-14-21(20)24-22(23)15-16(2)18-12-8-10-17-9-4-5-11-19(17)18;/h4-15H,3H2,1-2H3;1H/q+1;/p-1
InChI Key:
XKYVLCVNIGDITD-UHFFFAOYSA-M
SMILES:
CC[n+]1c(sc2c1cccc2)C=C(c1cccc2c1cccc2)C.[I-]

Properties

Complexity:
459  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
457.036g/mol
Formal Charge:
0
Heavy Atom Count:
25  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
457.373g/mol
Monoisotopic Mass:
457.036g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
32.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1  

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