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CAS 115970-66-6 IR 783 molecular structure lightbox
CAS RN: 115970-66-6

IR 783

Product Availability

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10 package records9 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250502 1g In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20260313 200mg In stock Shanghai, Shandong, Guangdong, Chongqing Inquiry
Batchno.20250830 50mg In stock Shanghai Inquiry
Batchno.20250405 5g Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250830 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250917 10g In stock Shanghai Inquiry
Batchno.20260621 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250106 1mg In stock Shanghai Inquiry
Batchno.20260614 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20250916 5g In stock Shanghai, Chengdu Inquiry
  • Product code: SSC-015827
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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: ＞97%
  • 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 115970-66-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

115970-66-6 / sodium 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

IR 783 | Sodium;4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate | SCHEMBL29386494

Standard CAS: 115970-66-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115970-66-6
Multi CAS
Yes
Molecular Formula
C38H46ClN2NaO6S2
Molecular Weight
749.400000
Exact Mass
748.238352
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4CCCCS(=O)(=O)[O-])(C)C)CCC3)Cl)CCCCS(=O)(=O)[O-])C.[Na+]
InChI
InChI=1S/C38H47ClN2O6S2.Na/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48(42,43)44)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(45,46)47;/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45,46,47);/q;+1/p-1
InChIKey
QQIQAVJARACLHE-UHFFFAOYSA-M
Synonyms
IR 783 Sodium;4-[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate SCHEMBL29386494 IR-783, Dye content 90 % Sodium 4-(2-(2-(2-chloro-3-(2-(3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-2-yl)vinyl)cyclohex-2-en-1-ylidene)ethylidene)-3,3-dimethylindolin-1-yl)butane-1-sulfonate

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
13
H-bond acceptors
7
Molar refractivity
195.71
TPSA
120.65

LogP / Solubility

WLOGP
4.56
MLOGP
4.08
XLogP3
4.56
Consensus LogP
4.4
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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