Ponceau Xylidine

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₁₈H₁₆N₂O₇S₂

Molecular Weight

436.5 g/mol

InChI Key

SOAAGHDAWFEEPP-JZJYNLBNSA-N

1 2D Structure

Ponceau Xylidine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4Z)-4-[(2,4-dimethylphenyl)hydrazinylidene]-3-oxonaphthalene-2,7-disulfonic acid

2.1.2 InChI

InChI=1S/C18H16N2O7S2/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27/h3-9,19H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-17-

2.1.3 InChI Key

SOAAGHDAWFEEPP-JZJYNLBNSA-N

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1)NN=C2C3=C(C=C(C=C3)S(=O)(=O)O)C=C(C2=O)S(=O)(=O)O)C

2.1.5 Isomeric SMILES

CC1=CC(=C(C=C1)N/N=C\2/C3=C(C=C(C=C3)S(=O)(=O)O)C=C(C2=O)S(=O)(=O)O)C

2.2 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₆N₂O₇S₂
Molecular Weight	436.5 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	436.03989320 g/mol
Monoisotopic Mass	436.03989320 g/mol
Topological Polar Surface Area	167 A^2
Heavy Atom Count	29
Formal Charge	0
Complexity	928
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