Ponceau Rn

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₁₉H₁₆N₂Na₂O₇S₂

Molecular Weight

494.5 g/mol

InChI Key

IZJTYWDKWZYJNW-GQKUHHGYSA-L

1 2D Structure

Ponceau Rn

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;(4E)-3-oxo-4-[(2,4,5-trimethylphenyl)hydrazinylidene]naphthalene-2,7-disulfonate

2.1.2 InChI

InChI=1S/C19H18N2O7S2.2Na/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;/h4-9,20H,1-3H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b21-18+;;

2.1.3 InChI Key

IZJTYWDKWZYJNW-GQKUHHGYSA-L

2.1.4 Canonical SMILES

CC1=CC(=C(C=C1C)NN=C2C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])C.[Na+].[Na+]

2.1.5 Isomeric SMILES

CC1=CC(=C(C=C1C)N/N=C/2\C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])C.[Na+].[Na+]

2.2 Create Date

2005-11-20

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₆N₂Na₂O₇S₂
Molecular Weight	494.5 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	494.01943176 g/mol
Monoisotopic Mass	494.01943176 g/mol
Topological Polar Surface Area	173 A^2
Heavy Atom Count	32
Formal Charge	0
Complexity	933
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	3