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CAS 15492-42-9 Tetrabutylammonium Bis(4-methyl-1,2-benzenedithiolato)nickelate molecular structure lightbox
CAS RN: 15492-42-9

Tetrabutylammonium Bis(4-methyl-1,2-benzenedithiolato)nickelate

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Batchno.20250419 100mg Out of stock Inquiry
  • Product code: ICTT3220
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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15492-42-9 / bis(4-methylbenzene-1,2-dithiolate);nickel(3+);tetrabutylazanium

Standard CAS: 15492-42-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15492-42-9
Multi CAS
No
Molecular Formula
C30H48NNiS4
Molecular Weight
609.700000
Exact Mass
608.202302
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.CC1=CC(=C(C=C1)[S-])[S-].CC1=CC(=C(C=C1)[S-])[S-].[Ni+3]
InChI
InChI=1S/C16H36N.2C7H8S2.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-5-2-3-6(8)7(9)4-5;/h5-16H2,1-4H3;2*2-4,8-9H,1H3;/q+1;;;+3/p-4
InChIKey
OGDOOYYRRAJVOI-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
164.24
TPSA
4.0000

LogP / Solubility

WLOGP
8.61
MLOGP
7.63
XLogP3
8.61
Consensus LogP
8.28
Log S (ESOL)
-8.5
Class (ESOL)
Insoluble
Log S (Ali)
-10.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.21
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)
-0.32

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
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (97.5%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (97.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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