[email protected]
CAS 515871-33-7 N,N-(((4S,5S)-2-(Tert-Butyl)-2-Methyl-1,3-Dioxolane-4,5-Diyl)Bis(Methylene))Bis(N-(4-Methoxybenzyl)-1-(4-Methoxyphenyl)-N-Methylmethanaminium) Iodide(WXC02416) molecular structure lightbox
CAS RN: 515871-33-7

N,N-(((4S,5S)-2-(Tert-Butyl)-2-Methyl-1,3-Dioxolane-4,5-Diyl)Bis(Methylene))Bis(N-(4-Methoxybenzyl)-1-(4-Methoxyphenyl)-N-Methylmethanaminium) Iodide(WXC02416)

  • Product code: SSC-158507
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 515871-33-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

515871-33-7 / [(4S,5S)-5-[[bis[(4-methoxyphenyl)methyl]-methylazaniumyl]methyl]-2-tert-butyl-2-methyl-1,3-dioxolan-4-yl]methyl-bis[(4-methoxyphenyl)methyl]-methylazanium diiodide

Standard CAS: 515871-33-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
515871-33-7
Multi CAS
Yes
Molecular Formula
C44H60I2N2O6
Molecular Weight
966.800000
Exact Mass
966.254080
InChI
InChI=1S/C44H60N2O6.2HI/c1-43(2,3)44(4)51-41(31-45(5,27-33-11-19-37(47-7)20-12-33)28-34-13-21-38(48-8)22-14-34)42(52-44)32-46(6,29-35-15-23-39(49-9)24-16-35)30-36-17-25-40(50-10)26-18-36;;/h11-26,41-42H,27-32H2,1-10H3;2*1H/q+2;;/p-2/t41-,42-;;/m0../s1
InChIKey
MLPLPMKXZJRMFD-ZLIAPTQLSA-L

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
24
Fraction Csp3
0.45
Rotatable bonds
16
H-bond acceptors
6
Molar refractivity
206.5
TPSA
55.38

LogP / Solubility

WLOGP
2.27
MLOGP
2.09
XLogP3
2.27
Consensus LogP
2.21
Log S (ESOL)
-6.54
Class (ESOL)
Insoluble
Log S (Ali)
-9.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.01

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

Customers Also Viewed

Get In Touch

Contact Us