Evans Blue

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₃₄H₂₄N₆Na₄O₁₄S₄

Molecular Weight

960.8 g/mol

InChI Key

KBNIFDASRCWYGC-KUDYKLHASA-J

1 2D Structure

Evans Blue

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tetrasodium;(6E)-4-amino-6-[[4-[4-[(2Z)-2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate

2.1.2 InChI

InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-23-,40-24+;;;;

2.1.3 InChI Key

KBNIFDASRCWYGC-KUDYKLHASA-J

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C=CC4=C(C3=O)C(=C(C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])N)C)NN=C5C=CC6=C(C5=O)C(=C(C=C6S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+].[Na+].[Na+]

2.1.5 Isomeric SMILES

CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N/N=C\3/C=CC4=C(C3=O)C(=C(C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])N)C)N/N=C/5\C=CC6=C(C5=O)C(=C(C=C6S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+].[Na+].[Na+]

2.2 Create Date

2005-11-20

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₂₄N₆Na₄O₁₄S₄
Molecular Weight	960.8 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	5
Exact Mass	959.9824113 g/mol
Monoisotopic Mass	959.9824113 g/mol
Topological Polar Surface Area	397 Å²
Heavy Atom Count	62
Formal Charge	0
Complexity	2000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5