(5-methoxy-5-oxopentyl)-trimethylazanium chloride

C9H20ClNO2 — CID 2778207

IUPAC(5-methoxy-5-oxopentyl)-trimethylazanium chloride
SMILESCOC(=O)CCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H20NO2.ClH/c1-10(2,3)8-6-5-7-9(11)12-4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyMRWJMLKZQXCKNE-UHFFFAOYSA-M
MW209.72 g/mol
LogP-1.96
Rot. Bonds5

About (5-methoxy-5-oxopentyl)-trimethylazanium chloride

(5-methoxy-5-oxopentyl)-trimethylazanium chloride (PubChem CID 2778207) has the molecular formula C9H20ClNO2 and a molecular weight of 209.72 g/mol. Its IUPAC name is (5-methoxy-5-oxopentyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(5-methoxy-5-oxopentyl)-trimethylazanium chloride
PubChem CID2778207
Molecular FormulaC9H20ClNO2
Molecular Weight209.72 g/mol
Exact Mass209.12
IUPAC Name(5-methoxy-5-oxopentyl)-trimethylazanium chloride
SMILESCOC(=O)CCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H20NO2.ClH/c1-10(2,3)8-6-5-7-9(11)12-4;/h5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyMRWJMLKZQXCKNE-UHFFFAOYSA-M
XLogP-1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-5-oxopentyl)-trimethylazanium chloride?
The IUPAC name of (5-methoxy-5-oxopentyl)-trimethylazanium chloride (CID 2778207) is (5-methoxy-5-oxopentyl)-trimethylazanium chloride.
What is the SMILES notation for (5-methoxy-5-oxopentyl)-trimethylazanium chloride?
The canonical SMILES for (5-methoxy-5-oxopentyl)-trimethylazanium chloride is COC(=O)CCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of (5-methoxy-5-oxopentyl)-trimethylazanium chloride?
The InChIKey is MRWJMLKZQXCKNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO2.ClH/c1-10(2,3)8-6-5-7-9(11)12-4;/h5-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (5-methoxy-5-oxopentyl)-trimethylazanium chloride?
(5-methoxy-5-oxopentyl)-trimethylazanium chloride has a molecular weight of 209.72 g/mol, XLogP of -1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-5-oxopentyl)-trimethylazanium chloride is sourced from PubChem (CID 2778207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).