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Direct Violet 1

CAT: 0127-OR1028561-03Size: 25 gDry Ice: NoHazardous: No
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CAT#:0127-OR1028561-03Size:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2586-60-9
Synonyms
Disodium;6-amino-5-[[4-[4-[ (2-amino-8-hydroxy-6-sulfonatonaphthalen-1-yl) diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
Purity
BS
Smiles
N(=NC1=CC=C(C=C1)C2=CC=C(N=NC=3C4=C(C=C(S(=O)(=O)O)C=C4O)C=CC3N)C=C2)C=5C6=C(C=C(S(=O)(=O)O)C=C6O)C=CC5N.[Na]

Chemical Information

C.I. Direct Violet 1
CAS Number2586-60-9
PubChem CID135462983
IUPAC Namedisodium;6-amino-5-[[4-[4-[(2-amino-8-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
Molecular FormulaC32H22N6Na2O8S2
Molecular Weight728.7
Topological Polar Surface Area273
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Heavy Atom Count50
Formal Charge0
Complexity1240
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)[O-])N)N=NC5=C(C=CC6=CC(=CC(=C65)O)S(=O)(=O)[O-])N.[Na+].[Na+]
InChI
InChI=1S/C32H24N6O8S2.2Na/c33-25-11-5-19-13-23(47(41,42)43)15-27(39)29(19)31(25)37-35-21-7-1-17(2-8-21)18-3-9-22(10-4-18)36-38-32-26(34)12-6-20-14-24(48(44,45)46)16-28(40)30(20)32;;/h1-16,39-40H,33-34H2,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2
InChIKey
VDRKHPFIMDTBNX-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of C.I. Direct Violet 1
CAS: 2586-60-9
CID: 135462983
Formula: C32H22N6Na2O8S2
MW: 728.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight728.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Exact Mass728.07359259
Monoisotopic Mass728.07359259
Topological Polar Surface Area273 Ų
Heavy Atom Count50
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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