CAS RN: 127274-91-3
1,1′-DIOCTADECYL-3,3,3′,3′-TETRAMETHYLINDODICARBOCYANINE PERCHLORATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS127274-91-3
- Purity/Analytical Methods: >99.0%
127274-91-3 / 2-[5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole perchlorate
Basic Information
CAS
127274-91-3
Multi CAS
No
Molecular Formula
C61H99ClN2O4
Molecular Weight
959.900000
Exact Mass
958.729337
SMILES
CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2C(C1=CC=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C61H99N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
ZQSBJPAQPRVNHU-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
68
Aromatic heavy atom count
12
Fraction Csp3
0.69
Rotatable bonds
37
H-bond acceptors
5
Molar refractivity
281.53
TPSA
98.49
LogP / Solubility
WLOGP
14.62
MLOGP
12.96
XLogP3
14.62
Consensus LogP
14.07
Log S (ESOL)
-12.69
Class (ESOL)
Insoluble
Log S (Ali)
-17.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-22.48
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)
1.81
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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