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26212-81-7 | Piperazinium, 1,1-dimethyl-4-[3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl]-, iodide (1:1)
CAS No: 26212-81-7 Catalog No: AG002SAQ MDL No:
Product Description
Catalog Number:
AG002SAQ
Chemical Name:
Piperazinium, 1,1-dimethyl-4-[3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl]-, iodide (1:1)
CAS Number:
26212-81-7
Molecular Formula:
C22H27F3IN3S
Molecular Weight:
549.4346
IUPAC Name:
10-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;iodide
InChI:
InChI=1S/C22H27F3N3S.HI/c1-28(2)14-12-26(13-15-28)10-5-11-27-18-6-3-4-7-20(18)29-21-9-8-17(16-19(21)27)22(23,24)25;/h3-4,6-9,16H,5,10-15H2,1-2H3;1H/q+1;/p-1
InChI Key:
XUANCHTZXRSFOL-UHFFFAOYSA-M
SMILES:
C[N+]1(C)CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F.[I-]
Properties
Complexity:
546
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
549.092g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
549.439g/mol
Monoisotopic Mass:
549.092g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
31.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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