methanesulfonic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine


Chemical Name: methanesulfonic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CAS Number: 74611-28-2
Product Number: AG005J42(AGN-PC-0KO9IQ)
Synonyms:
MDL No:
Molecular Formula: C21H28N2O3S3
Molecular Weight: 452.6536

Identification/Properties


Properties
Form:
Solid
Computed Properties
Molecular Weight:
452.646g/mol
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
7
Rotatable Bond Count:
2
Exact Mass:
452.126g/mol
Monoisotopic Mass:
452.126g/mol
Topological Polar Surface Area:
120A^2
Heavy Atom Count:
29
Formal Charge:
0
Complexity:
503
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
2
Compound Is Canonicalized:
Yes

Safety Information


NMR Spectrum


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