ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium

C8H16NO3+ — CID 87935278

IUPACethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium
SMILESCC=[N+](CC(=O)OCC)OCC
InChIInChI=1S/C8H16NO3/c1-4-9(12-6-3)7-8(10)11-5-2/h4H,5-7H2,1-3H3/q+1
InChIKeyXVRFKTZNKAZNLO-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.60
Rot. Bonds5

About ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium

ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium (PubChem CID 87935278) has the molecular formula C8H16NO3+ and a molecular weight of 174.22 g/mol. Its IUPAC name is ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium.

Molecular Properties

Compound Nameethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium
PubChem CID87935278
Molecular FormulaC8H16NO3+
Molecular Weight174.22 g/mol
Exact Mass174.11
IUPAC Nameethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium
SMILESCC=[N+](CC(=O)OCC)OCC
InChIInChI=1S/C8H16NO3/c1-4-9(12-6-3)7-8(10)11-5-2/h4H,5-7H2,1-3H3/q+1
InChIKeyXVRFKTZNKAZNLO-UHFFFAOYSA-N
XLogP0.60
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium?
The IUPAC name of ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium (CID 87935278) is ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium.
What is the SMILES notation for ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium?
The canonical SMILES for ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium is CC=[N+](CC(=O)OCC)OCC.
What is the InChIKey of ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium?
The InChIKey is XVRFKTZNKAZNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO3/c1-4-9(12-6-3)7-8(10)11-5-2/h4H,5-7H2,1-3H3/q+1.
What are the key properties of ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium?
ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium has a molecular weight of 174.22 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-(2-ethoxy-2-oxoethyl)-ethylideneazanium is sourced from PubChem (CID 87935278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).