Perazine Dimalonate

Synopsis, Chemistry

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Also known as: 14777-25-4, 10-[3-(4-methylpiperazin-1-yl)propyl]-10h-phenothiazine dimalonate, 94ll6t81ri, 10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;propanedioic acid, Perazine dimalonate (jan), Perazine dimalonate [jan]

Molecular Formula

C₂₆H₃₃N₃O₈S

Molecular Weight

547.6 g/mol

InChI Key

LXOKLRDDOBCJJT-UHFFFAOYSA-N

FDA UNII

94LL6T81RI

1 2D Structure

Perazine Dimalonate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;propanedioic acid

2.1.2 InChI

InChI=1S/C20H25N3S.2C3H4O4/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23;2*4-2(5)1-3(6)7/h2-5,7-10H,6,11-16H2,1H3;2*1H2,(H,4,5)(H,6,7)

2.1.3 InChI Key

LXOKLRDDOBCJJT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42.C(C(=O)O)C(=O)O.C(C(=O)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

94LL6T81RI

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 14777-25-4

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

3. 94ll6t81ri

4. 10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine;propanedioic Acid

5. Perazine Dimalonate (jan)

6. Perazine Dimalonate [jan]

7. 10-(3-(4-methylpiperazin-1-yl)propyl)-10h-phenothiazine Dimalonate

8. Unii-94ll6t81ri

9. Einecs 238-842-8

10. Chebi:31978

11. Dtxsid70163797

12. Perazine Dimalonate [mart.]

13. Perazine Dimalonate [who-dd]

14. D01860

15. Q27271688

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₃N₃O₈S
Molecular Weight	547.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	547.19883619 g/mol
Monoisotopic Mass	547.19883619 g/mol
Topological Polar Surface Area	184 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	458
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	3