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2321-65-5 | 2-[2-[2,3-dihydro-5-methyl-3-oxo-2-phenyl-1-(4-sulphonatobutyl)-1H-pyrazol-4-yl]-3-(6-methoxy-3-methyl-3H-benzothiazol-2-ylidene)prop-1-enyl]-6-methoxy-3-methylbenzothiazolium
CAS No: 2321-65-5 Catalog No: AG00BQND MDL No:
Product Description
Catalog Number:
AG00BQND
Chemical Name:
2-[2-[2,3-dihydro-5-methyl-3-oxo-2-phenyl-1-(4-sulphonatobutyl)-1H-pyrazol-4-yl]-3-(6-methoxy-3-methyl-3H-benzothiazol-2-ylidene)prop-1-enyl]-6-methoxy-3-methylbenzothiazolium
CAS Number:
2321-65-5
IUPAC Name:
4-[4-[1-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-3-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)prop-1-en-2-yl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]butane-1-sulfonate
InChI:
InChI=1S/C35H36N4O6S3/c1-23-34(35(40)39(25-11-7-6-8-12-25)38(23)17-9-10-18-48(41,42)43)24(19-32-36(2)28-15-13-26(44-4)21-30(28)46-32)20-33-37(3)29-16-14-27(45-5)22-31(29)47-33/h6-8,11-16,19-22H,9-10,17-18H2,1-5H3
InChI Key:
WVXXUIKUBNLFPA-UHFFFAOYSA-N
EC Number:
219-032-3
Properties
Complexity:
1310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
704.18g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
704.875g/mol
Monoisotopic Mass:
704.18g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
168A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
7.1
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