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3071-70-3 | Benzothiazolium, 3-ethyl-2-[7-(3-ethyl-2(3H)-benzothiazolylidene)-1,3,5-heptatrien-1-yl]-, iodide (1:1)
CAS No: 3071-70-3 Catalog No: AG00311Z MDL No:MFCD00041994
Product Description
Catalog Number:
AG00311Z
Chemical Name:
Benzothiazolium, 3-ethyl-2-[7-(3-ethyl-2(3H)-benzothiazolylidene)-1,3,5-heptatrien-1-yl]-, iodide (1:1)
CAS Number:
3071-70-3
Molecular Formula:
C25H25IN2S2
Molecular Weight:
544.5139
MDL Number:
MFCD00041994
IUPAC Name:
(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C25H25N2S2.HI/c1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
InChI Key:
OYVFJKVYVDYPFV-UHFFFAOYSA-M
SMILES:
CC[n+]1c(C=CC=CC=CC=c2sc3c(n2CC)cccc3)sc2c1cccc2.[I-]
EC Number:
221-342-9
Properties
Complexity:
601
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
4
Exact Mass:
544.05g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
544.513g/mol
Monoisotopic Mass:
544.05g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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