Directyellow50

CAT: 0127-OR1029890-02Size: 5 gDry Ice: NoHazardous: No

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CAS Number

3214-47-9

Synonyms

Tetrasodium;3-[[4-[[4-[ (4,8-disulfonatonaphthalen-2-yl) diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonate

Purity

Strength:100%

Smiles

CC1=C(C=CC(=C1)NC(=O)NC2=CC(=C(C=C2)N=NC3=CC4=C(C=CC=C4S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-])C)N=NC5=CC6=C(C=CC=C6S(=O)(=O)[O-])C(=C5)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Chemical Information

C.I. Direct Yellow 50, tetrasodium salt

CAS Number	3214-47-9
PubChem CID	18575
IUPAC Name	tetrasodium;3-[[4-[[4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonate
Molecular Formula	C35H24N6Na4O13S4
Molecular Weight	956.8
Topological Polar Surface Area	353
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	6
Heavy Atom Count	62
Formal Charge	0
Complexity	1790

SMILES

CC1=C(C=CC(=C1)NC(=O)NC2=CC(=C(C=C2)N=NC3=CC4=C(C=CC=C4S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-])C)N=NC5=CC6=C(C=CC=C6S(=O)(=O)[O-])C(=C5)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C35H28N6O13S4.4Na/c1-19-13-21(9-11-29(19)40-38-23-15-27-25(33(17-23)57(49,50)51)5-3-7-31(27)55(43,44)45)36-35(42)37-22-10-12-30(20(2)14-22)41-39-24-16-28-26(34(18-24)58(52,53)54)6-4-8-32(28)56(46,47)48;;;;/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4

InChIKey

XRFRTDKENRGSSX-UHFFFAOYSA-J

Chemical Structure

2D Structure

CAS: 3214-47-9

CID: 18575

Formula: C35H24N6Na4O13S4

MW: 956.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	956.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	6
Exact Mass	955.9874967
Monoisotopic Mass	955.9874967
Topological Polar Surface Area	353 Å²
Heavy Atom Count	62
Formal Charge	0
Complexity	1790
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	5
Compound Is Canonicalized	Yes

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Chemical Information

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