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1 FDA Orange Book

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Chemistry

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Also known as: Tindala, Acetophazine maleate, Ketone, dimaleate, 1-(phenazin-1-yl)ethanone maleate, Ketone, maleate (1:2) (salt), Nsc169180

Molecular Formula

C₂₇H₃₃N₃O₆S

Molecular Weight

527.6 g/mol

InChI Key

JVMBOHDUHCHGOE-BTJKTKAUSA-N

1 2D Structure

Acetophenazine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone

2.1.2 InChI

InChI=1S/C23H29N3O2S.C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

2.1.3 InChI Key

JVMBOHDUHCHGOE-BTJKTKAUSA-N

2.1.4 Canonical SMILES

CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO.C(=C\C(=O)O)\C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Tindala

2. Acetophazine Maleate

3. Ketone, Dimaleate

4. 1-(phenazin-1-yl)ethanone Maleate

5. Ketone, Maleate (1:2) (salt)

6. Nsc169180

7. Ethanone, (z) 2-butenedioate (1:2) (salt)

8. Ethanone, (z)-2-butenedioate (1:2) (salt)

9. Nsc70600

2.3 Create Date

2010-12-22

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₃N₃O₆S
Molecular Weight	527.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	527.20900695 g/mol
Monoisotopic Mass	527.20900695 g/mol
Topological Polar Surface Area	147 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	659
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2