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3148-90-1 | Benzothiazolium,3-ethyl-2-[2-[(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-5-methyl-,iodide (1:1)
CAS No: 3148-90-1 Catalog No: AG007J51 MDL No:
Product Description
Catalog Number:
AG007J51
Chemical Name:
Benzothiazolium,3-ethyl-2-[2-[(3-ethyl-5-methyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-5-methyl-,iodide (1:1)
CAS Number:
3148-90-1
Molecular Formula:
C25H29IN2S2
Molecular Weight:
548.5456
IUPAC Name:
(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methyl-1,3-benzothiazole;iodide
InChI:
InChI=1S/C25H29N2S2.HI/c1-6-19(15-24-26(7-2)20-13-17(4)9-11-22(20)28-24)16-25-27(8-3)21-14-18(5)10-12-23(21)29-25;/h9-16H,6-8H2,1-5H3;1H/q+1;/p-1
InChI Key:
BWTPJFDPMNWMCH-UHFFFAOYSA-M
SMILES:
CCC(=Cc1sc2c([n+]1CC)cc(cc2)C)C=c1sc2c(n1CC)cc(cc2)C.[I-]
EC Number:
221-577-7
Properties
Complexity:
579
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
548.082g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
548.545g/mol
Monoisotopic Mass:
548.082g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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