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CAS 199588-80-2 N-(9-ANTHRACENYLMETHYL)CINCHONINDINIUMCHLORIDE molecular structure lightbox
CAS RN: 199588-80-2

N-(9-ANTHRACENYLMETHYL)CINCHONINDINIUMCHLORIDE

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250321 100mg In stock Shanghai Inquiry
Batchno.20250803 100mg Out of stock 5-7 business days Inquiry
Batchno.20260210 1g In stock Shanghai Inquiry
Batchno.20260108 250mg In stock Shanghai Inquiry
  • Product code: SSC-093939
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 199588-80-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

199588-80-2 / [1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol chloride

Standard CAS: 199588-80-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199588-80-2
Multi CAS
No
Molecular Formula
C34H33ClN2O
Molecular Weight
521.100000
Exact Mass
520.228141
SMILES
C=CC1C[N+]2(CCC1CC2C(C3=CC=NC4=CC=CC=C34)O)CC5=C6C=CC=CC6=CC7=CC=CC=C75.[Cl-]
InChI
InChI=1S/C34H33N2O.ClH/c1-2-23-21-36(22-31-27-11-5-3-9-25(27)19-26-10-4-6-12-28(26)31)18-16-24(23)20-33(36)34(37)30-15-17-35-32-14-8-7-13-29(30)32;/h2-15,17,19,23-24,33-34,37H,1,16,18,20-22H2;1H/q+1;/p-1
InChIKey
PICKZKQBJJCSSV-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
152.05
TPSA
33.12

LogP / Solubility

WLOGP
4.19
MLOGP
3.73
XLogP3
4.19
Consensus LogP
4.04
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92

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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