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19824-90-9 | 1-Piperazineethanol, 4-[3-(3-chloro-10H-pyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]-, 1-acetate, hydrochloride (1:2)
CAS No: 19824-90-9 Catalog No: AG002BEM MDL No:
Product Description
Catalog Number:
AG002BEM
Chemical Name:
1-Piperazineethanol, 4-[3-(3-chloro-10H-pyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]-, 1-acetate, hydrochloride (1:2)
CAS Number:
19824-90-9
Molecular Formula:
C22H29Cl3N4O2S
Molecular Weight:
519.9153
IUPAC Name:
2-[4-[3-(3-chloropyrido[3,2-b][1,4]benzothiazin-10-yl)propyl]piperazin-1-yl]ethyl acetate;dihydrochloride
InChI:
InChI=1S/C22H27ClN4O2S.2ClH/c1-17(28)29-14-13-26-11-9-25(10-12-26)7-4-8-27-19-5-2-3-6-20(19)30-21-15-18(23)16-24-22(21)27;;/h2-3,5-6,15-16H,4,7-14H2,1H3;2*1H
InChI Key:
JJBSTSZJMNDZDT-UHFFFAOYSA-N
SMILES:
CC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1ncc(c2)Cl.Cl.Cl
Properties
Complexity:
563
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.108g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
519.91g/mol
Monoisotopic Mass:
518.108g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
74.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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