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124145-84-2 | Benzothiazolium, 5-chloro-3-ethyl-2-[(3,5,5-trimethyl-2-cyclohexen-1-ylidene)methyl]-
CAS No: 124145-84-2 Catalog No: AG000LLP MDL No:
Product Description
Catalog Number:
AG000LLP
Chemical Name:
Benzothiazolium, 5-chloro-3-ethyl-2-[(3,5,5-trimethyl-2-cyclohexen-1-ylidene)methyl]-
CAS Number:
124145-84-2
Molecular Formula:
C19H23ClNS+
Molecular Weight:
332.9106
IUPAC Name:
5-chloro-3-ethyl-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium;iodide
InChI:
InChI=1S/C19H23ClNS.HI/c1-5-21-16-10-15(20)6-7-17(16)22-18(21)9-14-8-13(2)11-19(3,4)12-14;/h6-10H,5,11-12H2,1-4H3;1H/q+1;/p-1
InChI Key:
AJWORWNRPYOKEX-UHFFFAOYSA-M
SMILES:
CC[n+]1c(C=C2C=C(C)CC(C2)(C)C)sc2c1cc(Cl)cc2
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
459.028g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
459.814g/mol
Monoisotopic Mass:
459.028g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
32.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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