CAS RN: 1802520-56-4
Oleylammonium Iodide
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: LINO904477
1802520-56-4 / [(E)-octadec-9-enyl]azanium iodide
Basic Information
CAS
1802520-56-4
Multi CAS
No
Molecular Formula
C18H38IN
Molecular Weight
395.400000
Exact Mass
395.204900
SMILES
CCCCCCCC/C=C/CCCCCCCC[NH3+].[I-]
InChI
InChI=1S/C18H37N.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h9-10H,2-8,11-19H2,1H3;1H/b10-9+;
InChIKey
YXTZAIASMCAKDN-RRABGKBLSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.89
Rotatable bonds
15
H-bond acceptors
1
H-bond donors
1
Molar refractivity
87.21
TPSA
27.64
LogP / Solubility
WLOGP
2.27
MLOGP
2.02
XLogP3
2.27
Consensus LogP
2.19
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble
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)
-3.52
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
1.5
