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CAS 977-96-8 1,1′-Diethyl-2,2′-cyanine Iodide molecular structure lightbox
CAS RN: 977-96-8

1,1′-Diethyl-2,2′-cyanine Iodide

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250121 250mg In stock Shanghai Inquiry
  • Product code: SSC-212354
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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 977-96-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

977-96-8 / 1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline iodide

Standard CAS: 977-96-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
977-96-8
Multi CAS
Yes
Molecular Formula
C23H23In2
Molecular Weight
454.300000
Exact Mass
454.090600
InChI
InChI=1S/C23H23N2.HI/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
GMYRVMSXMHEDTL-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
106.29
TPSA
7.12

LogP / Solubility

WLOGP
2.05
MLOGP
1.83
XLogP3
2.05
Consensus LogP
1.98
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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