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90351-77-2 | Benzothiazolium, 3-ethyl-2-[2-(4-nitrophenyl)-1-propenyl]-, iodide
CAS No: 90351-77-2 Catalog No: AG006RKV MDL No:
Product Description
Catalog Number:
AG006RKV
Chemical Name:
Benzothiazolium, 3-ethyl-2-[2-(4-nitrophenyl)-1-propenyl]-, iodide
CAS Number:
90351-77-2
Molecular Formula:
C18H17IN2O2S
Molecular Weight:
452.3093
IUPAC Name:
3-ethyl-2-[2-(4-nitrophenyl)prop-1-enyl]-1,3-benzothiazol-3-ium;iodide
InChI:
InChI=1S/C18H17N2O2S.HI/c1-3-19-16-6-4-5-7-17(16)23-18(19)12-13(2)14-8-10-15(11-9-14)20(21)22;/h4-12H,3H2,1-2H3;1H/q+1;/p-1
InChI Key:
OCWCYNTTXYBESC-UHFFFAOYSA-M
SMILES:
CC[n+]1c(C=C(c2ccc(cc2)[N+](=O)[O-])C)sc2c1cccc2.[I-]
Properties
Complexity:
454
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.006g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
452.31g/mol
Monoisotopic Mass:
452.006g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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