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CAS 166196-17-4 TOTO 3 molecular structure lightbox
CAS RN: 166196-17-4

TOTO 3

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260618 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS166196-17-4
  • Purity/Analytical Methods: >99.0%
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166196-17-4 / 3-[dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide

Standard CAS: 166196-17-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
166196-17-4
Multi CAS
No
Molecular Formula
C53H62I4N6S2
Molecular Weight
1354.900000
Exact Mass
1354.065600
SMILES
CN1C2=CC=CC=C2SC1=CC=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]5=CC=C(C6=CC=CC=C65)C=CC=C7N(C8=CC=CC=C8S7)C.[I-].[I-].[I-].[I-]
InChI
InChI=1S/C53H62N6S2.4HI/c1-54-48-26-11-13-28-50(48)60-52(54)30-15-20-42-32-36-56(46-24-9-7-22-44(42)46)34-17-38-58(3,4)40-19-41-59(5,6)39-18-35-57-37-33-43(45-23-8-10-25-47(45)57)21-16-31-53-55(2)49-27-12-14-29-51(49)61-53;;;;/h7-16,20-33,36-37H,17-19,34-35,38-41H2,1-6H3;4*1H/q+4;;;;/p-4
InChIKey
IUDMYNMSADWSKL-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
32
Fraction Csp3
0.28
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
261.46
TPSA
14.24

LogP / Solubility

WLOGP
-1.2
MLOGP
-0.92
XLogP3
-1.2
Consensus LogP
-1.11
Log S (ESOL)
-6.79
Class (ESOL)
Insoluble
Log S (Ali)
-9.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.84

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
6.5

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