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108670-13-9 | but-2-enedioic acid; 1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]propan-1-one
CAS No: 108670-13-9 Catalog No: AG007C3R MDL No:
Product Description
Catalog Number:
AG007C3R
Chemical Name:
but-2-enedioic acid; 1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]propan-1-one
CAS Number:
108670-13-9
Molecular Formula:
C27H33N3O5S
Molecular Weight:
511.6330
IUPAC Name:
but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]propan-1-one
InChI:
InChI=1S/C23H29N3OS.C4H4O4/c1-3-21(27)18-9-10-23-20(17-18)26(19-7-4-5-8-22(19)28-23)12-6-11-25-15-13-24(2)14-16-25;5-3(6)1-2-4(7)8/h4-5,7-10,17H,3,6,11-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
RSHYDNJEWORYDW-UHFFFAOYSA-N
SMILES:
OC(=O)C=CC(=O)O.CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1
Properties
Complexity:
641
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
511.214g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
511.637g/mol
Monoisotopic Mass:
511.214g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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