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CAS 120724-84-7 3,3,3′,3′-Tetramethyl-1,1′-bis(4-sulfobutyl)indocarbocyanine Sodium Salt molecular structure lightbox
CAS RN: 120724-84-7

3,3,3′,3′-Tetramethyl-1,1′-bis(4-sulfobutyl)indocarbocyanine Sodium Salt

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4 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260117 100mg Out of stock Inquiry
Batchno.20250411 250mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250727 1g Out of stock 8-10 business days Inquiry
Batchno.20250829 200mg In stock Shanghai, Shandong Inquiry
  • Product code: SSC-021912
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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 120724-84-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shenzhen Inquiry

120724-84-7 / sodium 4-[2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

2-(3-(3,3-dimethyl-1-(4-sulfobutyl)-1,3-dihydro-indol-2-ylidene)-propenyl)-3,3-dimethyl-1-(4-sulfobutyl)-3h-indolium hydroxide, inner salt, sodium salt | 2-[3-[3,3-Dimethyl-1-(4-sulfobutyl)-1,3-dihydro-indol-2-ylidene]-propenyl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium hydroxide, inner salt, sodium salt | RefChem:454885

Standard CAS: 120724-84-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120724-84-7
Multi CAS
Yes
Molecular Formula
C31H39N2NaO6S2
Molecular Weight
622.800000
Exact Mass
622.214724
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC=C3C(C4=CC=CC=C4N3CCCCS(=O)(=O)[O-])(C)C)CCCCS(=O)(=O)[O-])C.[Na+]
InChI
InChI=1S/C31H40N2O6S2.Na/c1-30(2)24-14-5-7-16-26(24)32(20-9-11-22-40(34,35)36)28(30)18-13-19-29-31(3,4)25-15-6-8-17-27(25)33(29)21-10-12-23-41(37,38)39;/h5-8,13-19H,9-12,20-23H2,1-4H3,(H-,34,35,36,37,38,39);/q;+1/p-1
InChIKey
SBQIZSUJAUKSIJ-UHFFFAOYSA-M
Synonyms
2-(3-(3,3-dimethyl-1-(4-sulfobutyl)-1,3-dihydro-indol-2-ylidene)-propenyl)-3,3-dimethyl-1-(4-sulfobutyl)-3h-indolium hydroxide, inner salt, sodium salt 2-[3-[3,3-Dimethyl-1-(4-sulfobutyl)-1,3-dihydro-indol-2-ylidene]-propenyl]-3,3-dimethyl-1-(4-sulfobutyl)-3H-indolium hydroxide, inner salt, sodium salt RefChem:454885 812-539-6 MFCD16621066

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
12
H-bond acceptors
7
Molar refractivity
160.9
TPSA
120.65

LogP / Solubility

WLOGP
1.96
MLOGP
1.77
XLogP3
1.96
Consensus LogP
1.9
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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