(2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide

C8H18INO — CID 171384747

IUPAC(2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide
SMILESCC(C)(C=O)C[N+](C)(C)C.[I-]
InChIInChI=1S/C8H18NO.HI/c1-8(2,7-10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
InChIKeyYTQHZQBVWCYEBB-UHFFFAOYSA-M
MW271.14 g/mol
LogP-2.08
Rot. Bonds3

About (2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide

(2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide (PubChem CID 171384747) has the molecular formula C8H18INO and a molecular weight of 271.14 g/mol. Its IUPAC name is (2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide.

Molecular Properties

Compound Name(2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide
PubChem CID171384747
Molecular FormulaC8H18INO
Molecular Weight271.14 g/mol
Exact Mass271.04
IUPAC Name(2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide
SMILESCC(C)(C=O)C[N+](C)(C)C.[I-]
InChIInChI=1S/C8H18NO.HI/c1-8(2,7-10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
InChIKeyYTQHZQBVWCYEBB-UHFFFAOYSA-M
XLogP-2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide?
The IUPAC name of (2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide (CID 171384747) is (2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide.
What is the SMILES notation for (2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide?
The canonical SMILES for (2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide is CC(C)(C=O)C[N+](C)(C)C.[I-].
What is the InChIKey of (2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide?
The InChIKey is YTQHZQBVWCYEBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO.HI/c1-8(2,7-10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide?
(2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide has a molecular weight of 271.14 g/mol, XLogP of -2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-oxopropyl)-trimethylazanium iodide is sourced from PubChem (CID 171384747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).