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CAS 1515861-68-3 Benzyldimethyltetradecylammonium Bromide molecular structure lightbox
CAS RN: 1515861-68-3

Benzyldimethyltetradecylammonium Bromide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250204 5mg / 25mg / 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1515861-68-3
  • Purity/Analytical Methods: >99.0%
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1515861-68-3 / dimethyl-[(2,3,4,5,6-pentadeuteriophenyl)methyl]-tetradecylazanium bromide

Standard CAS: 1515861-68-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1515861-68-3
Multi CAS
No
Molecular Formula
C23H42BrN
Molecular Weight
417.500000
Exact Mass
416.281450
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C[N+](C)(C)CCCCCCCCCCCCCC)[2H])[2H].[Br-]
InChI
InChI=1S/C23H42N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1/i15D,16D,17D,19D,20D;
InChIKey
CSNHNGDROQRZKT-DSVPTQILSA-M

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.74
Rotatable bonds
15
H-bond acceptors
1
Molar refractivity
108.2
TPSA
0.0000

LogP / Solubility

WLOGP
3.97
MLOGP
3.52
XLogP3
3.97
Consensus LogP
3.82
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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