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CAS 33864-99-2 Alcian Blue 8GX molecular structure lightbox
CAS RN: 33864-99-2

Alcian Blue 8GX

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Batchno.20260330 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
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  • Product code: starshine_CAS33864-99-2
  • Purity/Analytical Methods: >99.0%
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33864-99-2 / copper;[dimethylamino-[[15,24,34-tris[[dimethylamino(dimethylazaniumylidene)methyl]sulfanylmethyl]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]methylsulfanyl]methylidene]-dimethylazanium;tetrachloride

Standard CAS: 33864-99-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33864-99-2
Multi CAS
Yes
Molecular Formula
C56H68CL4CUN16S4
Molecular Weight
1298.900000
Exact Mass
1297.271629
InChI
InChI=1S/C56H68N16S4.4ClH.Cu/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-58-45(37)57-46-38-22-18-35(31-75-55(69(9)10)70(11)12)27-43(38)51(59-46)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(63-52)62-50-42-26-34(19-23-39(42)47(60-49)61-50)30-74-54(67(5)6)68(7)8;;;;;/h17-28H,29-32H2,1-16H3;4*1H;/q+2;;;;;+2/p-4
InChIKey
KDXHLJMVLXJXCW-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
81
Aromatic heavy atom count
40
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
10
Molar refractivity
322.38
TPSA
130.54

LogP / Solubility

WLOGP
-4.17
MLOGP
-3.54
XLogP3
-4.17
Consensus LogP
-3.96
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-13.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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