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CAS 100930-12-9 SUBERYLDICHOLINE DICHLORIDE molecular structure lightbox
CAS RN: 100930-12-9

SUBERYLDICHOLINE DICHLORIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250129 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS100930-12-9
  • Purity/Analytical Methods: >99.0%
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100930-12-9 / trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium dichloride

SUBERYLDICHOLINE DICHLORIDE | RefChem:889392 | 631-306-8

Standard CAS: 100930-12-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100930-12-9
Multi CAS
Yes
Molecular Formula
C18H38Cl2N2O4
Molecular Weight
417.400000
Exact Mass
416.220863
SMILES
C[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
InChI
InChI=1S/C18H38N2O4.2ClH/c1-19(2,3)13-15-23-17(21)11-9-7-8-10-12-18(22)24-16-14-20(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKey
MGNXGLROGDRCGJ-UHFFFAOYSA-L
Synonyms
SUBERYLDICHOLINE DICHLORIDE RefChem:889392 631-306-8 Suberyl Dicholine Dichloride Ethanaminium, 2,2'-[(1,8-dioxo-1,8-octanediyl)bis(oxy)]bis[N,N,N-trimethyl-, dichloride (9CI)

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.89
Rotatable bonds
13
H-bond acceptors
4
Molar refractivity
95.42
TPSA
52.6

LogP / Solubility

WLOGP
-4.17
MLOGP
-3.64
XLogP3
-4.17
Consensus LogP
-3.99
Log S (ESOL)
1.05
Class (ESOL)
Highly soluble
Log S (Ali)
0.03
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.48
Class (SILICOS-IT)
Very soluble

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)
-8.22

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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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