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42034-61-7 | 2-[2-(2,3-DIHYDRO-1,5-DIMETHYL-3-OXO-2-PHENYL-1H-PYRAZOL-4-YL)-3-(3-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)PROP-1-ENYL]-6-METHOXY-3-METHYLBENZOTHIAZOLIUM IODIDE
CAS No: 42034-61-7 Catalog No: AG0073OR MDL No:
Product Description
Catalog Number:
AG0073OR
Chemical Name:
2-[2-(2,3-DIHYDRO-1,5-DIMETHYL-3-OXO-2-PHENYL-1H-PYRAZOL-4-YL)-3-(3-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)PROP-1-ENYL]-6-METHOXY-3-METHYLBENZOTHIAZOLIUM IODIDE
CAS Number:
42034-61-7
Molecular Formula:
C31H29IN4O2S2
Molecular Weight:
680.6220
IUPAC Name:
4-[(Z,3Z)-1-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-en-2-yl]-1,5-dimethyl-2-phenylpyrazol-3-one;iodide
InChI:
InChI=1S/C31H29N4O2S2.HI/c1-20-30(31(36)35(34(20)4)22-11-7-6-8-12-22)21(17-28-32(2)24-13-9-10-14-26(24)38-28)18-29-33(3)25-16-15-23(37-5)19-27(25)39-29;/h6-19H,1-5H3;1H/q+1;/p-1
InChI Key:
PFYFHWLUMWVNCA-UHFFFAOYSA-M
SMILES:
COc1ccc2c(c1)sc([n+]2C)C=C(c1c(C)n(n(c1=O)c1ccccc1)C)C=c1sc2c(n1C)cccc2.[I-]
EC Number:
255-634-2
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
680.078g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
680.623g/mol
Monoisotopic Mass:
680.078g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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