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CAS 68391-01-5 Benzyldimethyltetradecylammonium chloride molecular structure lightbox
CAS RN: 68391-01-5

Benzyldimethyltetradecylammonium chloride

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250522 5g / 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing Inquiry
  • Product code: LINA824394
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68391-01-5 / benzyl-dimethyl-tetradecylazanium chloride

Standard CAS: 68391-01-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
68391-01-5
Multi CAS
No
Molecular Formula
C23H42CLN
Molecular Weight
368.000000
Exact Mass
367.300578
InChI
InChI=1S/C23H42N.ClH/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
InChIKey
OCBHHZMJRVXXQK-UHFFFAOYSA-M

Physical Properties

Melting Point
60-61 °C
Physical Description
Liquid White solid; [HSDB] White powder
Appearance
Free-flowing powder White crystalline powder
State
Liquid

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
3.51
XLogP3
3.97
Consensus LogP
3.82
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.15
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)
-2.15

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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