CAS RN: 1157867-61-2
1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-iMidazol-3-iuM chloride
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-015525
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g, 0.1g, 10g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | >97% | 3 In Stock | Shanghai | Inquiry |
| 1g | >97% | 3 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 3 In Stock | Beijing | Inquiry |
| 0.1g | >97% | 2 In Stock | Beijing | Inquiry |
| 10g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
1157867-61-2 / 1,3-bis[2,6-di(pentan-3-yl)phenyl]imidazol-1-ium chloride
1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium chloride | MFCD27978383 | C35H53ClN2
Basic Information
CAS
1157867-61-2
Multi CAS
Yes
Molecular Formula
C35H53ClN2
Molecular Weight
537.300000
Exact Mass
536.389727
SMILES
CCC(CC)C1=C(C(=CC=C1)C(CC)CC)N2C=C[N+](=C2)C3=C(C=CC=C3C(CC)CC)C(CC)CC.[Cl-]
InChI
InChI=1S/C35H53N2.ClH/c1-9-26(10-2)30-19-17-20-31(27(11-3)12-4)34(30)36-23-24-37(25-36)35-32(28(13-5)14-6)21-18-22-33(35)29(15-7)16-8;/h17-29H,9-16H2,1-8H3;1H/q+1;/p-1
InChIKey
ODQOSTRWDUNLQB-UHFFFAOYSA-M
Synonyms
1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium chloride
MFCD27978383
C35H53ClN2
1,3-Bis[2,6-bis(1-ethylpropyl)phenyl]imidazolium chloride
1,3-bis[2,6-di(pentan-3-yl)phenyl]imidazol-1-ium;chloride
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
17
Fraction Csp3
0.57
Rotatable bonds
14
H-bond acceptors
1
Molar refractivity
160.59
TPSA
8.81
LogP / Solubility
WLOGP
7.37
MLOGP
6.53
XLogP3
7.37
Consensus LogP
7.09
Log S (ESOL)
-7.22
Class (ESOL)
Insoluble
Log S (Ali)
-9.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.95
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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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