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CAS 1069-62-1

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CHEMISTRY

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Also known as: 1069-62-1, (2-acetyl-4-methylpentyl)trimethylammonium iodide, (2-acetyl-4-methylpentyl)-trimethylazanium;iodide, 2-acetyl-n,n,n,4-tetramethyl-1-pentanaminium iodide, Schembl234392, Mfcd28143141

Molecular Formula

C₁₁H₂₄INO

Molecular Weight

313.22 g/mol

InChI Key

QCTKXTXHDRLVAT-UHFFFAOYSA-M

CAS 1069-62-1

1 2D Structure

CAS 1069-62-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-acetyl-4-methylpentyl)-trimethylazanium;iodide

2.1.2 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

2.1.3 InChI Key

QCTKXTXHDRLVAT-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(C)CC(C[N+](C)(C)C)C(=O)C.[I-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1069-62-1

2. (2-acetyl-4-methylpentyl)trimethylammonium Iodide

3. (2-acetyl-4-methylpentyl)-trimethylazanium;iodide

4. 2-acetyl-n,n,n,4-tetramethyl-1-pentanaminium Iodide

5. Schembl234392

6. Mfcd28143141

7. As-68128

8. Cs-0023420

9. Ft-0774568

10. (2-acetyl-4-methyl-pentyl)-trimethyl-ammonium

11. 2-acetyl-n,n,n,4-tetramethylpentan-1-aminiumiodide

12. (2-acetyl-4-methyl-pentyl)-trimethyl-ammonium Iodide

13. 2-acetyl-n,n,n,4-tetramethylpentan-l-aminium Iodide

14. Trimethyl[2-(2-methylpropyl)-3-oxobutyl]azanium Iodide

15. 2-acetyl-n,n,n,4-tetramethylpentan-1-aminium Iodide Salt

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₂₄INO
Molecular Weight	313.22 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	313.09026 g/mol
Monoisotopic Mass	313.09026 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	167
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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