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78126-11-1 | but-2-enedioic acid; 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
CAS No: 78126-11-1 Catalog No: AG0054ZA MDL No:
Product Description
Catalog Number:
AG0054ZA
Chemical Name:
but-2-enedioic acid; 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
CAS Number:
78126-11-1
Molecular Formula:
C26H30F3N3O5S
Molecular Weight:
553.5937
IUPAC Name:
(Z)-but-2-enedioic acid;2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol
InChI:
InChI=1S/C22H26F3N3OS.C4H4O4/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;5-3(6)1-2-4(7)8/h1-2,4-7,16,29H,3,8-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI Key:
NKGQWGWZXIYMHO-BTJKTKAUSA-N
SMILES:
OC(=O)C=CC(=O)O.OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
UNII:
97151695PW
Properties
Complexity:
663
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
553.186g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
553.597g/mol
Monoisotopic Mass:
553.186g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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