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329218-11-3 | ETHANOL, 2-[2-[4-(5-OXIDODIBENZO[B,F][1,4]THIAZEPIN-11-YL)-1-PIPERAZINYL]ETHOXY]- ,DIHYDROCHLORIDE
CAS No: 329218-11-3 Catalog No: AG00C6JR MDL No:
Product Description
Catalog Number:
AG00C6JR
Chemical Name:
ETHANOL, 2-[2-[4-(5-OXIDODIBENZO[B,F][1,4]THIAZEPIN-11-YL)-1-PIPERAZINYL]ETHOXY]- ,DIHYDROCHLORIDE
CAS Number:
329218-11-3
Molecular Formula:
C21H27Cl2N3O3S
Molecular Weight:
472.4284
IUPAC Name:
2-[2-[4-(11-oxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol;dihydrochloride
InChI:
InChI=1S/C21H25N3O3S.2ClH/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21;;/h1-8,25H,9-16H2;2*1H
InChI Key:
MPRQQJUQOLNAFP-UHFFFAOYSA-N
SMILES:
OCCOCCN1CCN(CC1)C1=Nc2ccccc2S(=O)c2c1cccc2.Cl.Cl
Properties
Complexity:
515
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
471.115g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
472.425g/mol
Monoisotopic Mass:
471.115g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
94.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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