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CAS 16345-80-5 benzylmethyldioctylammonium chloride molecular structure lightbox
CAS RN: 16345-80-5

benzylmethyldioctylammonium chloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250212 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS16345-80-5
  • Purity/Analytical Methods: >99.0%
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16345-80-5 / benzyl-methyl-dioctylazanium chloride

Standard CAS: 16345-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16345-80-5
Multi CAS
No
Molecular Formula
C24H44ClN
Molecular Weight
382.100000
Exact Mass
381.316228
SMILES
CCCCCCCC[N+](C)(CCCCCCCC)CC1=CC=CC=C1.[Cl-]
InChI
InChI=1S/C24H44N.ClH/c1-4-6-8-10-12-17-21-25(3,22-18-13-11-9-7-5-2)23-24-19-15-14-16-20-24;/h14-16,19-20H,4-13,17-18,21-23H2,1-3H3;1H/q+1;/p-1
InChIKey
RBTBCRUCRQHZLB-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
16
H-bond acceptors
1
Molar refractivity
112.82
TPSA
0.0000

LogP / Solubility

WLOGP
4.36
MLOGP
3.86
XLogP3
4.36
Consensus LogP
4.19
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.68
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)
-1.96

Drug-likeness / Medicinal Chemistry

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

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