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2D Structure
Also known as:
Molecular Formula
C20H11N2Na3O10S3
Molecular Weight
604.5  g/mol
InChI Key
VOBHRQFELWTZFS-AWLRYRRCSA-K

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
trisodium;(4Z)-3-oxo-4-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2,7-disulfonate
2.1.2 InChI
InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,21H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-19-;;;
2.1.3 InChI Key
VOBHRQFELWTZFS-AWLRYRRCSA-K
2.1.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
2.1.5 Isomeric SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C\3/C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
2.2 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 604.5 g/mol
Molecular Formula C20H11N2Na3O10S3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Exact Mass603.92689092 g/mol
Monoisotopic Mass603.92689092 g/mol
Topological Polar Surface Area238 A^2
Heavy Atom Count38
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count4