2-acetylhexyl(trimethyl)azanium iodide

C11H24INO — CID 86118894

IUPAC2-acetylhexyl(trimethyl)azanium iodide
SMILESCCCCC(C[N+](C)(C)C)C(C)=O.[I-]
InChIInChI=1S/C11H24NO.HI/c1-6-7-8-11(10(2)13)9-12(3,4)5;/h11H,6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyQCIZYRKGGNEWNB-UHFFFAOYSA-M
MW313.22 g/mol
LogP-0.91
Rot. Bonds6

About 2-acetylhexyl(trimethyl)azanium iodide

2-acetylhexyl(trimethyl)azanium iodide (PubChem CID 86118894) has the molecular formula C11H24INO and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-acetylhexyl(trimethyl)azanium iodide.

Molecular Properties

Compound Name2-acetylhexyl(trimethyl)azanium iodide
PubChem CID86118894
Molecular FormulaC11H24INO
Molecular Weight313.22 g/mol
Exact Mass313.09
IUPAC Name2-acetylhexyl(trimethyl)azanium iodide
SMILESCCCCC(C[N+](C)(C)C)C(C)=O.[I-]
InChIInChI=1S/C11H24NO.HI/c1-6-7-8-11(10(2)13)9-12(3,4)5;/h11H,6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyQCIZYRKGGNEWNB-UHFFFAOYSA-M
XLogP-0.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-butylundecan-2-one
CID 10922232
3-pentylnonan-2-one
CID 21290467
3-butyl-6-hydroxyhept-6-en-2-one
CID 142382833
[2-hydroxy-3-(2-octyldodecanoyloxy)propyl]-trimethylazanium
CID 11059639
N-(2-acetylhexyl)-N-hydroxyformamide
CID 142881718
CID 87702087
CID 87702087
4-butyl-2-methyloctan-3-one
CID 171426152
trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide
CID 44655272
butyl 2-butylhexanoate;stannane
CID 172996715
(4R)-4-propyloctane-2,3-dione
CID 91312315
2-butylhexanoyloxy 2-butylhexaneperoxoate
CID 157198454
bis(2-ethylhexanoate);molybdenum(2+)
CID 19602338

Frequently Asked Questions

What is the IUPAC name of 2-acetylhexyl(trimethyl)azanium iodide?
The IUPAC name of 2-acetylhexyl(trimethyl)azanium iodide (CID 86118894) is 2-acetylhexyl(trimethyl)azanium iodide.
What is the SMILES notation for 2-acetylhexyl(trimethyl)azanium iodide?
The canonical SMILES for 2-acetylhexyl(trimethyl)azanium iodide is CCCCC(C[N+](C)(C)C)C(C)=O.[I-].
What is the InChIKey of 2-acetylhexyl(trimethyl)azanium iodide?
The InChIKey is QCIZYRKGGNEWNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H24NO.HI/c1-6-7-8-11(10(2)13)9-12(3,4)5;/h11H,6-9H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-acetylhexyl(trimethyl)azanium iodide?
2-acetylhexyl(trimethyl)azanium iodide has a molecular weight of 313.22 g/mol, XLogP of -0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylhexyl(trimethyl)azanium iodide is sourced from PubChem (CID 86118894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).