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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Ac-681, Akos015961943

Molecular Formula

C₂₃H₃₅ClN₄O₄S

Molecular Weight

499.1 g/mol

InChI Key

LZQKLGXZZSMREH-UHFFFAOYSA-N

1 2D Structure

Perospirone Hydrochloride Hydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride

2.1.2 InChI

InChI=1S/C23H30N4O2S.ClH.2H2O/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21;;;/h3-4,9-10,17-18H,1-2,5-8,11-16H2;1H;2*1H2

2.1.3 InChI Key

LZQKLGXZZSMREH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC2C(C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54.O.O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ac-681

2. Akos015961943

2.3 Create Date

2010-05-14

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₅ClN₄O₄S
Molecular Weight	499.1 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	498.2067545 g/mol
Monoisotopic Mass	498.2067545 g/mol
Topological Polar Surface Area	87 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	615
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4