[email protected]
CAS 1438644-82-6 “2-[3-[1,1-Dimethyl-3-(4-sulfobutyl)-1,3-dihydro-benzo[e]indol-2-ylidene]-propenyl]-1,1-dimethyl-3-(4-sulfobutyl)-1H-benzo[e]indolium hydroxide, inner salt, sodium salt” molecular structure lightbox
CAS RN: 1438644-82-6

“2-[3-[1,1-Dimethyl-3-(4-sulfobutyl)-1,3-dihydro-benzo[e]indol-2-ylidene]-propenyl]-1,1-dimethyl-3-(4-sulfobutyl)-1H-benzo[e]indolium hydroxide, inner salt, sodium salt”

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260626 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1438644-82-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1438644-82-6 / sodium;4-[(2E)-2-[(E)-3-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid;hydroxide

Standard CAS: 1438644-82-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1438644-82-6
Multi CAS
No
Molecular Formula
C39H46N2NaO7S2+
Molecular Weight
741.900000
Exact Mass
741.264413
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)/C=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)C.[OH-].[Na+]
InChI
InChI=1S/C39H44N2O6S2.Na.H2O/c1-38(2)34(40(24-9-11-26-48(42,43)44)32-22-20-28-14-5-7-16-30(28)36(32)38)18-13-19-35-39(3,4)37-31-17-8-6-15-29(31)21-23-33(37)41(35)25-10-12-27-49(45,46)47;;/h5-8,13-23H,9-12,24-27H2,1-4H3,(H-,42,43,44,45,46,47);;1H2/q;+1;
InChIKey
JSDMKHVRPAPHEI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
20
Fraction Csp3
0.36
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
2
Molar refractivity
201.55
TPSA
144.99

LogP / Solubility

WLOGP
4.77
MLOGP
4.26
XLogP3
4.77
Consensus LogP
4.6
Log S (ESOL)
-6.94
Class (ESOL)
Insoluble
Log S (Ali)
-9.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-3.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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.

Customers Also Viewed

Get In Touch

Contact Us