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14516-56-4 | 10H-Phenothiazine, 10-[3-(4-methyl-1-piperazinyl)propyl]-, (2Z)-2-butenedioate (1:2)
CAS No: 14516-56-4 Catalog No: AG001KN4 MDL No:
Product Description
Catalog Number:
AG001KN4
Chemical Name:
10H-Phenothiazine, 10-[3-(4-methyl-1-piperazinyl)propyl]-, (2Z)-2-butenedioate (1:2)
CAS Number:
14516-56-4
Molecular Formula:
C28H33N3O8S
Molecular Weight:
571.6419
IUPAC Name:
(Z)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
InChI:
InChI=1S/C20H25N3S.2C4H4O4/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23;2*5-3(6)1-2-4(7)8/h2-5,7-10H,6,11-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChI Key:
PQDKNYWKLCFCJU-SPIKMXEPSA-N
SMILES:
CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O
UNII:
3VG1507988
Properties
Complexity:
493
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
571.199g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
571.645g/mol
Monoisotopic Mass:
571.199g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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