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17636-07-6 | Benzothiazolium, 3-butyl-2-[3-(3-butyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl]-, iodide (1:1)
CAS No: 17636-07-6 Catalog No: AG0024LI MDL No:
Product Description
Catalog Number:
AG0024LI
Chemical Name:
Benzothiazolium, 3-butyl-2-[3-(3-butyl-2(3H)-benzothiazolylidene)-2-methyl-1-propen-1-yl]-, iodide (1:1)
CAS Number:
17636-07-6
Molecular Formula:
C26H31IN2S2
Molecular Weight:
562.5722
IUPAC Name:
(2Z)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C26H31N2S2.HI/c1-4-6-16-27-21-12-8-10-14-23(21)29-25(27)18-20(3)19-26-28(17-7-5-2)22-13-9-11-15-24(22)30-26;/h8-15,18-19H,4-7,16-17H2,1-3H3;1H/q+1;/p-1
InChI Key:
VLCSOWYEIVLPQL-UHFFFAOYSA-M
SMILES:
CCCC[n+]1c(C=C(C=c2sc3c(n2CCCC)cccc3)C)sc2c1cccc2.[I-]
EC Number:
241-619-8
Properties
Complexity:
565
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
562.097g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
562.572g/mol
Monoisotopic Mass:
562.097g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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