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CAS 101079-29-2 Hexadecyltrimethylammonium Hexafluorophosphate molecular structure lightbox
CAS RN: 101079-29-2

Hexadecyltrimethylammonium Hexafluorophosphate

  • Product code: SSC-001919
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 101079-29-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

101079-29-2 / hexadecyl(trimethyl)azanium hexafluorophosphate

Hexadecyltrimethylammonium Hexafluorophosphate | RefChem:786063 | 679-965-0

Standard CAS: 101079-29-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101079-29-2
Multi CAS
No
Molecular Formula
C19H42F6NP
Molecular Weight
429.500000
Exact Mass
429.295906
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)C.F[P-](F)(F)(F)(F)F
InChI
InChI=1S/C19H42N.F6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-7(2,3,4,5)6/h5-19H2,1-4H3;/q+1;-1
InChIKey
XIHYIALOMDSESV-UHFFFAOYSA-N
Synonyms
Hexadecyltrimethylammonium Hexafluorophosphate RefChem:786063 679-965-0 Cetyltrimethylammonium Hexafluorophosphate N-HEXADECYLTRIMETHYLAMMONIUMHEXAFLUOROPHOSPHATE

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
1
Rotatable bonds
15
H-bond acceptors
7
Molar refractivity
106.78
TPSA
0.0000

LogP / Solubility

WLOGP
9.56
MLOGP
8.44
XLogP3
9.56
Consensus LogP
9.19
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-9.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.18
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)
1.44

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

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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