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21786-11-8 | 10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10h-phenothiazine-2-carbonitrile methanesulfonate(1:2)
CAS No: 21786-11-8 Catalog No: AG007P65 MDL No:
Product Description
Catalog Number:
AG007P65
Chemical Name:
10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10h-phenothiazine-2-carbonitrile methanesulfonate(1:2)
CAS Number:
21786-11-8
Molecular Formula:
C24H34N4O7S3
Molecular Weight:
586.7444
IUPAC Name:
10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazine-2-carbonitrile;methanesulfonic acid
InChI:
InChI=1S/C22H26N4OS.2CH4O3S/c23-17-18-6-7-22-20(16-18)26(19-4-1-2-5-21(19)28-22)9-3-8-24-10-12-25(13-11-24)14-15-27;2*1-5(2,3)4/h1-2,4-7,16,27H,3,8-15H2;2*1H3,(H,2,3,4)
InChI Key:
SDALECSXUDMAPQ-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)O.CS(=O)(=O)O.OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(C#N)cc2
Properties
Complexity:
637
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
586.159g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
586.737g/mol
Monoisotopic Mass:
586.159g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
205A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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