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CAS 104903-23-3 TETRADECYLTRIMETHYLAMMONIUM HYDROGEN SULFATE molecular structure lightbox
CAS RN: 104903-23-3

TETRADECYLTRIMETHYLAMMONIUM HYDROGEN SULFATE

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  • Product code: starshine_CAS104903-23-3
  • Purity/Analytical Methods: >99.0%
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104903-23-3 / hydrogen sulfate;trimethyl(tetradecyl)azanium

Trimethyltetradecylammonium hydrogen sulfate | RefChem:899926 | 626-449-8

Standard CAS: 104903-23-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104903-23-3
Multi CAS
Yes
Molecular Formula
C17H39NO4S
Molecular Weight
353.600000
Exact Mass
353.259980
SMILES
CCCCCCCCCCCCCC[N+](C)(C)C.OS(=O)(=O)[O-]
InChI
InChI=1S/C17H38N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;1-5(2,3)4/h5-17H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKey
LRWSTBIEJXJNJY-UHFFFAOYSA-M
Synonyms
Trimethyltetradecylammonium hydrogen sulfate RefChem:899926 626-449-8 Tetradecyltrimethylammonium hydrogen sulfate hydrogen sulfate;trimethyl(tetradecyl)azanium

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
1
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
1
Molar refractivity
96.3
TPSA
77.43

LogP / Solubility

WLOGP
4.4
MLOGP
3.89
XLogP3
4.4
Consensus LogP
4.23
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.17
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)
-1.75

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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