(3-methoxy-3-oxopropyl)-trimethylazanium iodide

C7H16INO2 — CID 29405

IUPAC(3-methoxy-3-oxopropyl)-trimethylazanium iodide
SMILESCOC(=O)CC[N+](C)(C)C.[I-]
InChIInChI=1S/C7H16NO2.HI/c1-8(2,3)6-5-7(9)10-4;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyOQPJXBMHIDDMPB-UHFFFAOYSA-M
MW273.11 g/mol
LogP-2.74
Rot. Bonds3

About (3-methoxy-3-oxopropyl)-trimethylazanium iodide

(3-methoxy-3-oxopropyl)-trimethylazanium iodide (PubChem CID 29405) has the molecular formula C7H16INO2 and a molecular weight of 273.11 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl)-trimethylazanium iodide.

Molecular Properties

Compound Name(3-methoxy-3-oxopropyl)-trimethylazanium iodide
PubChem CID29405
Molecular FormulaC7H16INO2
Molecular Weight273.11 g/mol
Exact Mass273.02
IUPAC Name(3-methoxy-3-oxopropyl)-trimethylazanium iodide
SMILESCOC(=O)CC[N+](C)(C)C.[I-]
InChIInChI=1S/C7H16NO2.HI/c1-8(2,3)6-5-7(9)10-4;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyOQPJXBMHIDDMPB-UHFFFAOYSA-M
XLogP-2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 5-2.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

beta-Alanine, N,N-dimethyl-, ethyl ester
CID 88372
beta-Alanine betaine
CID 441440
beta-Alanine, N,N-dimethyl-, methyl ester
CID 199226
Ethyl 3-(diethylamino)propionate
CID 79649
Methyl 3-(diethylamino)propanoate
CID 219165
Methyl 3-(dimethylamino)-2-methylpropionate
CID 112023
Ethyl 3-(dipropylamino)propanoate
CID 98749
Methyl 3-[(3-methoxy-3-oxopropyl)(methyl)amino]propanoate hydrochloride
CID 2909454
Methyl N-(3-methoxy-3-oxopropyl)-N-methyl-beta-alaninate
CID 66925
1-(3-Methoxy-3-oxopropyl)-1-methylaziridin-1-ium iodide
CID 3063131
(3-Methoxy-2-methyl-3-oxopropyl)-trimethylazanium
CID 4092
(3-Ethoxy-3-oxopropyl)-trimethylazanium chloride
CID 49862510

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxopropyl)-trimethylazanium iodide?
The IUPAC name of (3-methoxy-3-oxopropyl)-trimethylazanium iodide (CID 29405) is (3-methoxy-3-oxopropyl)-trimethylazanium iodide.
What is the SMILES notation for (3-methoxy-3-oxopropyl)-trimethylazanium iodide?
The canonical SMILES for (3-methoxy-3-oxopropyl)-trimethylazanium iodide is COC(=O)CC[N+](C)(C)C.[I-].
What is the InChIKey of (3-methoxy-3-oxopropyl)-trimethylazanium iodide?
The InChIKey is OQPJXBMHIDDMPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO2.HI/c1-8(2,3)6-5-7(9)10-4;/h5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (3-methoxy-3-oxopropyl)-trimethylazanium iodide?
(3-methoxy-3-oxopropyl)-trimethylazanium iodide has a molecular weight of 273.11 g/mol, XLogP of -2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxopropyl)-trimethylazanium iodide is sourced from PubChem (CID 29405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).