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17579-01-0 | Benzothiazolium, 2-[2-(dimethylamino)ethenyl]-3-ethyl-, iodide (1:1)
CAS No: 17579-01-0 Catalog No: AG00216W MDL No:
Product Description
Catalog Number:
AG00216W
Chemical Name:
Benzothiazolium, 2-[2-(dimethylamino)ethenyl]-3-ethyl-, iodide (1:1)
CAS Number:
17579-01-0
Molecular Formula:
C13H17IN2S
Molecular Weight:
360.2570
IUPAC Name:
2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylethenamine;iodide
InChI:
InChI=1S/C13H17N2S.HI/c1-4-15-11-7-5-6-8-12(11)16-13(15)9-10-14(2)3;/h5-10H,4H2,1-3H3;1H/q+1;/p-1
InChI Key:
MQYFDVMXAAIOCU-UHFFFAOYSA-M
SMILES:
CC[n+]1c(C=CN(C)C)sc2c1cccc2.[I-]
Properties
Complexity:
252
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.016g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
360.257g/mol
Monoisotopic Mass:
360.016g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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