[email protected]
CAS 143413-85-8 2-([1-(3-[[3-(DIMETHYL(3-[4-[(E)-(3-METHYL-1,3-BENZOXAZOL-3-IUM-2-YL)METHYLIDENE]-1(4H)-QUINOLINYL]PROPYL)AMMONIO)PROPYL](DIMETHYL)AMMONIO]PROPYL)-4(1H)-QUINOLINYLIDENE]METHYL)-3-METHYL-1,3-BENZOXAZOL-3-IUM TETRAIODIDE molecular structure lightbox
CAS RN: 143413-85-8

2-([1-(3-[[3-(DIMETHYL(3-[4-[(E)-(3-METHYL-1,3-BENZOXAZOL-3-IUM-2-YL)METHYLIDENE]-1(4H)-QUINOLINYL]PROPYL)AMMONIO)PROPYL](DIMETHYL)AMMONIO]PROPYL)-4(1H)-QUINOLINYLIDENE]METHYL)-3-METHYL-1,3-BENZOXAZOL-3-IUM TETRAIODIDE

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250307 200μl Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS143413-85-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

143413-85-8 / 3-[dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium tetraiodide

Standard CAS: 143413-85-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
143413-85-8
Multi CAS
No
Molecular Formula
C49H58I4N6O2
Molecular Weight
1270.600000
Exact Mass
1270.080000
SMILES
CN\1C2=CC=CC=C2O/C1=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]5=CC=C(C6=CC=CC=C65)/C=C\7/N(C8=CC=CC=C8O7)C.[I-].[I-].[I-].[I-]
InChI
InChI=1S/C49H58N6O2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4
InChIKey
GRRMZXFOOGQMFA-UHFFFAOYSA-J

Physical Properties

Physical Description
Yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
32
Fraction Csp3
0.31
Rotatable bonds
14
H-bond acceptors
4
Molar refractivity
232.72
TPSA
32.7

LogP / Solubility

WLOGP
-3.74
MLOGP
-3.16
XLogP3
-3.74
Consensus LogP
-3.55
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.5
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)
-13.13

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
6.5

Customers Also Viewed

Get In Touch

Contact Us