[email protected]
CAS 1301708-12-2 BMVC-8C3O molecular structure lightbox
CAS RN: 1301708-12-2

BMVC-8C3O

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260503 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1301708-12-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1301708-12-2 / 9-[2-[2-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide

Standard CAS: 1301708-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1301708-12-2
Multi CAS
No
Molecular Formula
C42H53I3N4O3
Molecular Weight
1042.600000
Exact Mass
1042.125200
SMILES
C[N+]1=CC=C(C=C1)/C=C/C2=CC3=C(N(C4=C3C=C(C=C4)/C=C/C5=CC=[N+](C=C5)C)CCOCCOCCOCC[N+]6(CCCCC6)C)C=C2.[I-].[I-].[I-]
InChI
InChI=1S/C42H53N4O3.3HI/c1-43-19-15-35(16-20-43)7-9-37-11-13-41-39(33-37)40-34-38(10-8-36-17-21-44(2)22-18-36)12-14-42(40)45(41)23-27-47-29-31-49-32-30-48-28-26-46(3)24-5-4-6-25-46;;;/h7-22,33-34H,4-6,23-32H2,1-3H3;3*1H/q+3;;;/p-3
InChIKey
DKMJOQQQBQBOMV-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
25
Fraction Csp3
0.38
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
199.63
TPSA
40.38

LogP / Solubility

WLOGP
-2.52
MLOGP
-2.12
XLogP3
-2.52
Consensus LogP
-2.39
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.26
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)
-10.87

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
5.5

Customers Also Viewed

Get In Touch

Contact Us