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156213-26-2 | 10H-Phenothiazine, 2-acetyl-10-[(octahydro-2H-quinolizin-1-yl)acetyl]-, (1S-trans)- (9CI)
CAS No: 156213-26-2 Catalog No: AG001OLZ MDL No:
Product Description
Catalog Number:
AG001OLZ
Chemical Name:
10H-Phenothiazine, 2-acetyl-10-[(octahydro-2H-quinolizin-1-yl)acetyl]-, (1S-trans)- (9CI)
CAS Number:
156213-26-2
Molecular Formula:
C25H28N2O2S
Molecular Weight:
420.5670
IUPAC Name:
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-(2-acetylphenothiazin-10-yl)ethanone
InChI:
InChI=1S/C25H28N2O2S/c1-17(28)18-11-12-24-22(15-18)27(21-9-2-3-10-23(21)30-24)25(29)16-19-7-6-14-26-13-5-4-8-20(19)26/h2-3,9-12,15,19-20H,4-8,13-14,16H2,1H3/t19-,20+/m0/s1
InChI Key:
GHGWVUOGBBUVSC-VQTJNVASSA-N
SMILES:
O=C(N1c2ccccc2Sc2c1cc(cc2)C(=O)C)C[C@@H]1CCCN2[C@@H]1CCCC2
Properties
Complexity:
655
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
420.187g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
420.571g/mol
Monoisotopic Mass:
420.187g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
65.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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