Neothorin disodium

CAT: 0931-TXB-00255-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-TXB-00255-01Size:100 mg

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CAS Number

3547-38-4

Bioactivity

Neothorin disodium is a reagent used in biochemical reactions.

Smiles

O=S(C1=CC2=CC(S(=O)(O[Na])=O)=C(/N=N/C3=C([As](O)(O)=O)C=CC=C3)C(O)=C2C(O)=C1)(O[Na])=O

Molecular Formula

C16H11AsN2Na2O11S2

Molecular Weight

592.3

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Neothorin

CAS Number	3547-38-4
PubChem CID	135818256
IUPAC Name	disodium;3-[(2-arsonophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonate
Molecular Formula	C16H11AsN2Na2O11S2
Molecular Weight	592.3
Topological Polar Surface Area	254
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	3
Heavy Atom Count	34
Formal Charge	0
Complexity	944

SMILES

C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)[As](=O)(O)O.[Na+].[Na+]

InChI

InChI=1S/C16H13AsN2O11S2.2Na/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24;;/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2

InChIKey

XRURKGOGGBIGRV-UHFFFAOYSA-L

Chemical Structure

2D Structure

CAS: 3547-38-4

CID: 135818256

Formula: C16H11AsN2Na2O11S2

MW: 592.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	592.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	3
Exact Mass	591.881560
Monoisotopic Mass	591.881560
Topological Polar Surface Area	254 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	944
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	3
Compound Is Canonicalized	Yes

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GTR19246768-01	Neothorin disodium
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A8332-50	R788 disodium
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Neothorin disodium

Chemical Information

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