ethoxycarbonyl-ethyl-dimethylazanium bromide

C7H16BrNO2 — CID 88687754

IUPACethoxycarbonyl-ethyl-dimethylazanium bromide
SMILESCCOC(=O)[N+](C)(C)CC.[Br-]
InChIInChI=1S/C7H16NO2.BrH/c1-5-8(3,4)7(9)10-6-2;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyUCNLNQTVSGYYSI-UHFFFAOYSA-M
MW226.11 g/mol
LogP-1.76
Rot. Bonds2

About ethoxycarbonyl-ethyl-dimethylazanium bromide

ethoxycarbonyl-ethyl-dimethylazanium bromide (PubChem CID 88687754) has the molecular formula C7H16BrNO2 and a molecular weight of 226.11 g/mol. Its IUPAC name is ethoxycarbonyl-ethyl-dimethylazanium bromide.

Molecular Properties

Compound Nameethoxycarbonyl-ethyl-dimethylazanium bromide
PubChem CID88687754
Molecular FormulaC7H16BrNO2
Molecular Weight226.11 g/mol
Exact Mass225.04
IUPAC Nameethoxycarbonyl-ethyl-dimethylazanium bromide
SMILESCCOC(=O)[N+](C)(C)CC.[Br-]
InChIInChI=1S/C7H16NO2.BrH/c1-5-8(3,4)7(9)10-6-2;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyUCNLNQTVSGYYSI-UHFFFAOYSA-M
XLogP-1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl-ethyl-dimethylazanium bromide?
The IUPAC name of ethoxycarbonyl-ethyl-dimethylazanium bromide (CID 88687754) is ethoxycarbonyl-ethyl-dimethylazanium bromide.
What is the SMILES notation for ethoxycarbonyl-ethyl-dimethylazanium bromide?
The canonical SMILES for ethoxycarbonyl-ethyl-dimethylazanium bromide is CCOC(=O)[N+](C)(C)CC.[Br-].
What is the InChIKey of ethoxycarbonyl-ethyl-dimethylazanium bromide?
The InChIKey is UCNLNQTVSGYYSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO2.BrH/c1-5-8(3,4)7(9)10-6-2;/h5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethoxycarbonyl-ethyl-dimethylazanium bromide?
ethoxycarbonyl-ethyl-dimethylazanium bromide has a molecular weight of 226.11 g/mol, XLogP of -1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl-ethyl-dimethylazanium bromide is sourced from PubChem (CID 88687754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).