CAS RN: 19014-04-1
Dodecyltrimethylammonium iodide
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS19014-04-1
- Purity/Analytical Methods: >99.0%
19014-04-1 / dodecyl(trimethyl)azanium iodide
Basic Information
CAS
19014-04-1
Multi CAS
No
Molecular Formula
C15H34IN
Molecular Weight
355.340000
Exact Mass
355.173600
SMILES
CCCCCCCCCCCC[N+](C)(C)C.[I-]
InChI
InChI=1S/C15H34N.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1
InChIKey
YIFWXQBNRQNUON-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
1
Molar refractivity
74.74
TPSA
0.0000
LogP / Solubility
WLOGP
1.62
MLOGP
1.44
XLogP3
1.62
Consensus LogP
1.56
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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