Toldimphos Sodium

Synopsis, Chemistry

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Also known as: Zinc5829993, Akos030517480, 307329-11-9

Molecular Formula

C₂₀H₂₄N₄O₄

Molecular Weight

384.4 g/mol

InChI Key

CJZYBKWSYGEVCW-HMAPJEAMSA-N

1 2D Structure

Toldimphos Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2,6-dimethoxy-4-[(Z)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenyl] acetate

2.1.2 InChI

InChI=1S/C20H24N4O4/c1-15(25)28-20-17(26-2)12-16(13-18(20)27-3)14-22-24-10-8-23(9-11-24)19-6-4-5-7-21-19/h4-7,12-14H,8-11H2,1-3H3/b22-14-

2.1.3 InChI Key

CJZYBKWSYGEVCW-HMAPJEAMSA-N

2.1.4 Canonical SMILES

CC(=O)OC1=C(C=C(C=C1OC)C=NN2CCN(CC2)C3=CC=CC=N3)OC

2.1.5 Isomeric SMILES

CC(=O)OC1=C(C=C(C=C1OC)/C=N\N2CCN(CC2)C3=CC=CC=N3)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Zinc5829993

2. Akos030517480

3. 307329-11-9

2.3 Create Date

2005-07-10

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₄N₄O₄
Molecular Weight	384.4 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	384.17975526 g/mol
Monoisotopic Mass	384.17975526 g/mol
Topological Polar Surface Area	76.5 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	510
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	1