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Azorubine S (C.I. 16185)

CAT: 0862-GT1311-100gSize: 100 gDry Ice: NoHazardous: No
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CAT#:0862-GT1311-100gSize:100 g
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CAS Number
915-67-3
EC Number
213-022-2
MDL Number
MFCD00004076
HS Code
32041200
Purity
85.00%
Molecular Formula
C20H11N2Na3O10S3
Molecular Weight
604.46
Storage Conditions
+20°C
Hazardous Class
Not hazardous

Chemical Information

Amaranth

Amaranth is an organic molecular entity.

CAS Number915-67-3
PubChem CID13506
IUPAC Nametrisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate
Molecular FormulaC20H11N2Na3O10S3
Molecular Weight604.5
Topological Polar Surface Area242
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Heavy Atom Count38
Formal Charge0
Complexity1080
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
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;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
InChIKey
WLDHEUZGFKACJH-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of Amaranth
CAS: 915-67-3
CID: 13506
Formula: C20H11N2Na3O10S3
MW: 604.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Exact Mass603.92689092
Monoisotopic Mass603.92689092
Topological Polar Surface Area242 Ų
Heavy Atom Count38
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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