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CAS 14696-39-0 1,1′-Diethyl-3,3,3′,3′-tetramethylindocarbocyanine Iodide molecular structure lightbox
CAS RN: 14696-39-0

1,1′-Diethyl-3,3,3′,3′-tetramethylindocarbocyanine Iodide

Product Availability

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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251022 1g In stock Shanghai Inquiry
Batchno.20250411 250mg In stock Shanghai Inquiry
Batchno.20251221 5g In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250520 200mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-057825
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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: >98%
  • 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 14696-39-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 0 Out of Stock Hong Kong Inquiry

14696-39-0 / (2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole iodide

Standard CAS: 14696-39-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14696-39-0
Multi CAS
No
Molecular Formula
C27H33IN2
Molecular Weight
512.500000
Exact Mass
512.168850
SMILES
CCN\1C2=CC=CC=C2C(/C1=C\C=C\C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C.[I-]
InChI
InChI=1S/C27H33N2.HI/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;/h9-19H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKey
LGRNGKUSEZTBMB-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
124.65
TPSA
6.25

LogP / Solubility

WLOGP
3.34
MLOGP
2.98
XLogP3
3.34
Consensus LogP
3.22
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.47

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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