bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium

C10H22N3O2+ — CID 101471856

IUPACbis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium
SMILESCCNC(NCC)=[N+](CC)CC(=O)OC
InChIInChI=1S/C10H21N3O2/c1-5-11-10(12-6-2)13(7-3)8-9(14)15-4/h5-8H2,1-4H3,(H,11,12)/p+1
InChIKeyWKBOULLYXFRIAA-UHFFFAOYSA-O
MW216.30 g/mol
LogP-0.23
Rot. Bonds5

About bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium

bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium (PubChem CID 101471856) has the molecular formula C10H22N3O2+ and a molecular weight of 216.30 g/mol. Its IUPAC name is bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium.

Molecular Properties

Compound Namebis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium
PubChem CID101471856
Molecular FormulaC10H22N3O2+
Molecular Weight216.30 g/mol
Exact Mass216.17
IUPAC Namebis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium
SMILESCCNC(NCC)=[N+](CC)CC(=O)OC
InChIInChI=1S/C10H21N3O2/c1-5-11-10(12-6-2)13(7-3)8-9(14)15-4/h5-8H2,1-4H3,(H,11,12)/p+1
InChIKeyWKBOULLYXFRIAA-UHFFFAOYSA-O
XLogP-0.23
TPSA53.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium?
The IUPAC name of bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium (CID 101471856) is bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium.
What is the SMILES notation for bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium?
The canonical SMILES for bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium is CCNC(NCC)=[N+](CC)CC(=O)OC.
What is the InChIKey of bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium?
The InChIKey is WKBOULLYXFRIAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H21N3O2/c1-5-11-10(12-6-2)13(7-3)8-9(14)15-4/h5-8H2,1-4H3,(H,11,12)/p+1.
What are the key properties of bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium?
bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium has a molecular weight of 216.30 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethylamino)methylidene-ethyl-(2-methoxy-2-oxoethyl)azanium is sourced from PubChem (CID 101471856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).