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CAS 23216-67-3 3,3′-BIS(3-SULFOPROPYL)-4,5:4′,5′-DIBENZO-9-ETHYLTHIACARBOCYANINE BETAINE TRIETHYLAMMONIUM SALT molecular structure lightbox
CAS RN: 23216-67-3

3,3′-BIS(3-SULFOPROPYL)-4,5:4′,5′-DIBENZO-9-ETHYLTHIACARBOCYANINE BETAINE TRIETHYLAMMONIUM SALT

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251226 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS23216-67-3
  • Purity/Analytical Methods: >99.0%
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23216-67-3 / N,N-diethylethanamine;3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

Standard CAS: 23216-67-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23216-67-3
Multi CAS
No
Molecular Formula
C39H47N3O6S4
Molecular Weight
782.100000
Exact Mass
781.234771
SMILES
CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-])C=C4N(C5=C(S4)C=CC6=CC=CC=C65)CCCS(=O)(=O)O.CCN(CC)CC
InChI
InChI=1S/C33H32N2O6S4.C6H15N/c1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31;1-4-7(5-2)6-3/h3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41);4-6H2,1-3H3
InChIKey
IRGJPQDDBXQCAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
23
Fraction Csp3
0.36
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
1
Molar refractivity
216.7
TPSA
121.93

LogP / Solubility

WLOGP
8.3
MLOGP
7.38
XLogP3
8.3
Consensus LogP
7.99
Log S (ESOL)
-9.32
Class (ESOL)
Insoluble
Log S (Ali)
-11.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.32
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)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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