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15763-48-1 | Thiazolium, 3-heptyl-2-[(3-heptyl-4-methyl-2(3H)-thiazolylidene)methyl]-4-methyl-, iodide (1:1)
CAS No: 15763-48-1 Catalog No: AG001PKJ MDL No:
Product Description
Catalog Number:
AG001PKJ
Chemical Name:
Thiazolium, 3-heptyl-2-[(3-heptyl-4-methyl-2(3H)-thiazolylidene)methyl]-4-methyl-, iodide (1:1)
CAS Number:
15763-48-1
Molecular Formula:
C23H39IN2S2
Molecular Weight:
534.6036
IUPAC Name:
3-heptyl-2-[(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole;iodide
InChI:
InChI=1S/C23H39N2S2.HI/c1-5-7-9-11-13-15-24-20(3)18-26-22(24)17-23-25(21(4)19-27-23)16-14-12-10-8-6-2;/h17-19H,5-16H2,1-4H3;1H/q+1;/p-1
InChI Key:
DQYSALLXMHVJAV-UHFFFAOYSA-M
SMILES:
CCCCCCC[n+]1c(C)csc1C=c1scc(n1CCCCCCC)C.[I-]
EC Number:
239-852-5
Properties
Complexity:
435
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
534.16g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
534.603g/mol
Monoisotopic Mass:
534.16g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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