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70446-31-0 | 3-ETHYL-2-[(E)-2-(3-((E)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-METHYL-1-CYCLOPENTEN-1-YL)VINYL]-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS No: 70446-31-0 Catalog No: AG005UN4 MDL No:
Product Description
Catalog Number:
AG005UN4
Chemical Name:
3-ETHYL-2-[(E)-2-(3-((E)-2-[3-ETHYL-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-METHYL-1-CYCLOPENTEN-1-YL)VINYL]-1,3-BENZOTHIAZOL-3-IUM IODIDE
CAS Number:
70446-31-0
Molecular Formula:
C28H29IN2S2
Molecular Weight:
584.5777
IUPAC Name:
3-ethyl-2-[2-[3-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazole;iodide
InChI:
InChI=1S/C28H29N2S2.HI/c1-4-29-23-10-6-8-12-25(23)31-27(29)18-16-21-14-15-22(20(21)3)17-19-28-30(5-2)24-11-7-9-13-26(24)32-28;/h6-13,16-19H,4-5,14-15H2,1-3H3;1H/q+1;/p-1
InChI Key:
NVJNVWJVFOKKJO-UHFFFAOYSA-M
SMILES:
CC[n+]1c(/C=C/C2=C(C)C(=C/C=c\3/sc4c(n3CC)cccc4)CC2)sc2c1cccc2.[I-]
Properties
Complexity:
748
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
584.082g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
584.578g/mol
Monoisotopic Mass:
584.082g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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