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CAS 1069-62-1 (2-Acetyl-4-Methylpentyl)triMethylaMMoniuM Iodide molecular structure lightbox
CAS RN: 1069-62-1

(2-Acetyl-4-Methylpentyl)triMethylaMMoniuM Iodide

  • Product code: SSC-008392
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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: 1g
  • Available purity: ≥95%
  • 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 1069-62-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1069-62-1 / (2-acetyl-4-methylpentyl)-trimethylazanium iodide

(2-Acetyl-4-methylpentyl)trimethylammonium Iodide | 2-acetyl-N,N,N,4-tetramethylpentan-1-aminium iodide | (2-Acetyl-4-methylpentyl)-trimethylazanium;iodide

Standard CAS: 1069-62-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1069-62-1
Multi CAS
No
Molecular Formula
C11H24INO
Molecular Weight
313.220000
Exact Mass
313.090260
SMILES
CC(C)CC(C[N+](C)(C)C)C(=O)C.[I-]
InChI
InChI=1S/C11H24NO.HI/c1-9(2)7-11(10(3)13)8-12(4,5)6;/h9,11H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKey
QCTKXTXHDRLVAT-UHFFFAOYSA-M
Synonyms
(2-Acetyl-4-methylpentyl)trimethylammonium Iodide 2-acetyl-N,N,N,4-tetramethylpentan-1-aminium iodide (2-Acetyl-4-methylpentyl)-trimethylazanium;iodide MFCD28143141 trimethyl[2-(2-methylpropyl)-3-oxobutyl]azanium iodide

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.91
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
56.53
TPSA
17.07

LogP / Solubility

WLOGP
-1.05
MLOGP
-0.91
XLogP3
-1.05
Consensus LogP
-1
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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