1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;(6E)-4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

2.1.2 InChI

InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,24H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/b26-25?,27-21-;;

2.1.3 InChI Key

HKBVRFLHNUEVRO-AXSRUCDFSA-L

2.1.4 Canonical SMILES

C1=CC=C(C=C1)NN=C2C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)N/N=C\2/C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

2.2 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₄N₆Na₂O₉S₂
Molecular Weight	616.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	4
Exact Mass	616.00590696 g/mol
Monoisotopic Mass	616.00590696 g/mol
Topological Polar Surface Area	269 A^2
Heavy Atom Count	41
Formal Charge	0
Complexity	1230
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

Buffalo Black NBR

Buffalo Black NBR

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