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CAS 219947-95-2 1-HEXADECYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE molecular structure lightbox
CAS RN: 219947-95-2

1-HEXADECYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE

  • Product code: SSC-105811
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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 219947-95-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

219947-95-2 / 1-hexadecyl-3-methylimidazol-3-ium hexafluorophosphate

Standard CAS: 219947-95-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219947-95-2
Multi CAS
No
Molecular Formula
C20H39F6N2P
Molecular Weight
452.500000
Exact Mass
452.275505
SMILES
CCCCCCCCCCCCCCCCN1C=C[N+](=C1)C.F[P-](F)(F)(F)(F)F
InChI
InChI=1S/C20H39N2.F6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;1-7(2,3,4,5)6/h18-20H,3-17H2,1-2H3;/q+1;-1
InChIKey
DJNNUHQUSQWCRM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
5
Fraction Csp3
0.85
Rotatable bonds
15
H-bond acceptors
1
Molar refractivity
109.49
TPSA
8.81

LogP / Solubility

WLOGP
9.18
MLOGP
8.11
XLogP3
9.18
Consensus LogP
8.82
Log S (ESOL)
-7.56
Class (ESOL)
Insoluble
Log S (Ali)
-9.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.02
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)
1.03

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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