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CAS 104872-42-6 DOTMA molecular structure lightbox
CAS RN: 104872-42-6

DOTMA

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251220 5mg / 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong, Guangdong 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251029 100mg In stock Shanghai, Chengdu Inquiry
Batchno.20260129 1g In stock Shanghai, Chengdu Inquiry
Batchno.20260225 250mg In stock Shanghai Inquiry
Batchno.20250609 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS104872-42-6
  • Purity/Analytical Methods: >99.0%
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104872-42-6 / 2,3-bis[(E)-octadec-9-enoxy]propyl-trimethylazanium chloride

N-[1-(2,3-Dioleyloxy)propyl]-N,N,N-trimethylammonium Chloride | SCHEMBL1742686 | PD197848

Standard CAS: 104872-42-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104872-42-6
Multi CAS
Yes
Molecular Formula
C42H84ClNO2
Molecular Weight
670.600000
Exact Mass
669.619059
SMILES
CCCCCCCC/C=C/CCCCCCCCOCC(C[N+](C)(C)C)OCCCCCCCC/C=C/CCCCCCCC.[Cl-]
InChI
InChI=1S/C42H84NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44-41-42(40-43(3,4)5)45-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,42H,6-19,24-41H2,1-5H3;1H/q+1;/p-1
InChIKey
LDGWQMRUWMSZIU-UHFFFAOYSA-M
Synonyms
N-[1-(2,3-Dioleyloxy)propyl]-N,N,N-trimethylammonium Chloride SCHEMBL1742686 PD197848

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.9
Rotatable bonds
37
H-bond acceptors
2
Molar refractivity
202.36
TPSA
18.46

LogP / Solubility

WLOGP
10.17
MLOGP
9.01
XLogP3
10.17
Consensus LogP
9.78
Log S (ESOL)
-7.96
Class (ESOL)
Insoluble
Log S (Ali)
-12.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.9
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.41

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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