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Nile blue A (Technical Grade)

CAT: 0572-TRC-N464213-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-N464213-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3625-57-8
Synonyms
Nile Blue A
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CC[N+](=C1C=CC2=Nc3c(OC2=C1)cc(N)c4ccccc34)CC.CC[N+](=C5C=CC6=Nc7c(OC6=C5)cc(N)c8ccccc78)CC.[O-]S(=O)(=O)[O-]
Molecular Formula
2 C20 H20 N3 O . O4 S
Molecular Weight
732.85
InChI
InChI=1S/2C20H19N3O.H2O4S/c2*1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;1-5(2,3)4/h2*5-12,21H,3-4H2,1-2H3;(H2,1,2,3,4)
Additionnal Information
IUPAC name: (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium;sulfate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Nile Blue A

See also: Nile Blue (annotation moved to); Nile blue sulphate (annotation moved to); Nile Blue sulfate (annotation moved to).

CAS Number3625-57-8
PubChem CID19256
IUPAC Namebis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate
Molecular FormulaC40H40N6O6S
Molecular Weight732.8
Topological Polar Surface Area190
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count53
Formal Charge0
Complexity687
SMILES
CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.[O-]S(=O)(=O)[O-]
InChI
InChI=1S/2C20H19N3O.H2O4S/c2*1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;1-5(2,3)4/h2*5-12,21H,3-4H2,1-2H3;(H2,1,2,3,4)
InChIKey
QIRDPEPUXNCOLD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nile Blue A
CAS: 3625-57-8
CID: 19256
Formula: C40H40N6O6S
MW: 732.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight732.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass732.27300419
Monoisotopic Mass732.27300419
Topological Polar Surface Area190 Ų
Heavy Atom Count53
Formal Charge0
Complexity687
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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