CAS RN: 1018068-81-9
DCANIMCl
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250520 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS1018068-81-9
- Purity/Analytical Methods: >99.0%
1018068-81-9 / 1,3-bis(anthracen-9-ylmethyl)imidazol-1-ium chloride
DCANIMCl | 1,3-bis(anthracen-9-ylmethyl)-1H-imidazol-3-ium chloride | AB89864
Basic Information
CAS
1018068-81-9
Multi CAS
No
Molecular Formula
C33H25ClN2
Molecular Weight
485.000000
Exact Mass
484.170627
SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CN4C=C[N+](=C4)CC5=C6C=CC=CC6=CC7=CC=CC=C75.[Cl-]
InChI
InChI=1S/C33H25N2.ClH/c1-5-13-28-24(9-1)19-25-10-2-6-14-29(25)32(28)21-34-17-18-35(23-34)22-33-30-15-7-3-11-26(30)20-27-12-4-8-16-31(27)33;/h1-20,23H,21-22H2;1H/q+1;/p-1
InChIKey
YJWLTBSLSWCBEF-UHFFFAOYSA-M
Synonyms
DCANIMCl
1,3-bis(anthracen-9-ylmethyl)-1H-imidazol-3-ium chloride
AB89864
1,3-bis(9-anthracenylmethyl)imidazolium chloride
1,3-Bis(9-anthrylmethyl)-1H-imidazol-3-ium chloride
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
33
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
145.74
TPSA
8.81
LogP / Solubility
WLOGP
4.49
MLOGP
3.98
XLogP3
4.49
Consensus LogP
4.32
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-6.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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