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CAS 16436-29-6 TETRAHEXYLAMMONIUM BENZOATE molecular structure lightbox
CAS RN: 16436-29-6

TETRAHEXYLAMMONIUM BENZOATE

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  • Product code: starshine_CAS16436-29-6
  • Purity/Analytical Methods: >99.0%
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16436-29-6 / tetrahexylazanium benzoate

Standard CAS: 16436-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16436-29-6
Multi CAS
No
Molecular Formula
C31H57NO2
Molecular Weight
475.800000
Exact Mass
475.438930
SMILES
CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.C1=CC=C(C=C1)C(=O)[O-]
InChI
InChI=1S/C24H52N.C7H6O2/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;8-7(9)6-4-2-1-3-5-6/h5-24H2,1-4H3;1-5H,(H,8,9)/q+1;/p-1
InChIKey
PSEQWFPWQRZBOO-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
21
H-bond acceptors
2
Molar refractivity
147.07
TPSA
40.13

LogP / Solubility

WLOGP
8.17
MLOGP
7.23
XLogP3
8.17
Consensus LogP
7.86
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-9.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.06
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)
0.18

Drug-likeness / Medicinal Chemistry

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

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