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CAS 147228-81-7 BENZYLDIMETHYLTETRADECYLAMMONIUM CHLORI& molecular structure lightbox
CAS RN: 147228-81-7

BENZYLDIMETHYLTETRADECYLAMMONIUM CHLORI&

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250811 100g In stock Chongqing Inquiry
Batchno.20260605 500g In stock Shanghai Inquiry
  • Product code: starshine_CAS147228-81-7
  • Purity/Analytical Methods: >99.0%
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147228-81-7 / benzyl-dimethyl-tetradecylazanium;chloride;dihydrate

Standard CAS: 147228-81-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
147228-81-7
Multi CAS
No
Molecular Formula
C23H46ClNO2
Molecular Weight
404.100000
Exact Mass
403.321707
SMILES
CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.O.O.[Cl-]
InChI
InChI=1S/C23H42N.ClH.2H2O/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;2*1H2/q+1;;;/p-1
InChIKey
YLPZVNXGKBIJBW-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.74
Rotatable bonds
15
H-bond acceptors
3
H-bond donors
2
Molar refractivity
115.43
TPSA
63

LogP / Solubility

WLOGP
2.32
MLOGP
2.06
XLogP3
2.32
Consensus LogP
2.23
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.54

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

Safety & Transport

Pictogram(s)
Corrosive Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H400 (97.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P391, P405, and P501

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