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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Chebi:34932, 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10h-phenothiazine dimethanesulfonate

Molecular Formula

C₂₂H₃₂ClN₃O₆S₃

Molecular Weight

566.2 g/mol

InChI Key

BTOOUKJFDLARFG-UHFFFAOYSA-N

1 2D Structure

Prochlorperazine Mesylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;hydron;methanesulfonate

2.1.2 InChI

InChI=1S/C20H24ClN3S.2CH4O3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*1-5(2,3)4/h2-3,5-8,15H,4,9-14H2,1H3;2*1H3,(H,2,3,4)

2.1.3 InChI Key

BTOOUKJFDLARFG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

[H+].[H+].CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl.CS(=O)(=O)[O-].CS(=O)(=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chebi:34932

2. 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10h-phenothiazine Dimethanesulfonate

2.3 Create Date

2009-01-30

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₂ClN₃O₆S₃
Molecular Weight	566.2 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	565.1141770 g/mol
Monoisotopic Mass	565.1141770 g/mol
Topological Polar Surface Area	166 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	508
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5