(1,3-diethoxy-3-oxopropylidene)-methylideneazanium

C8H14NO3+ — CID 163644146

IUPAC(1,3-diethoxy-3-oxopropylidene)-methylideneazanium
SMILESC=[N+]=C(CC(=O)OCC)OCC
InChIInChI=1S/C8H14NO3/c1-4-11-7(9-3)6-8(10)12-5-2/h3-6H2,1-2H3/q+1
InChIKeyIXZNFJLSPQRZGI-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.14
Rot. Bonds4

About (1,3-diethoxy-3-oxopropylidene)-methylideneazanium

(1,3-diethoxy-3-oxopropylidene)-methylideneazanium (PubChem CID 163644146) has the molecular formula C8H14NO3+ and a molecular weight of 172.20 g/mol. Its IUPAC name is (1,3-diethoxy-3-oxopropylidene)-methylideneazanium.

Molecular Properties

Compound Name(1,3-diethoxy-3-oxopropylidene)-methylideneazanium
PubChem CID163644146
Molecular FormulaC8H14NO3+
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name(1,3-diethoxy-3-oxopropylidene)-methylideneazanium
SMILESC=[N+]=C(CC(=O)OCC)OCC
InChIInChI=1S/C8H14NO3/c1-4-11-7(9-3)6-8(10)12-5-2/h3-6H2,1-2H3/q+1
InChIKeyIXZNFJLSPQRZGI-UHFFFAOYSA-N
XLogP0.14
TPSA49.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1,3-diethoxy-3-oxopropylidene)-methylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3Z)-3-ethoxy-3-ethoxycarbonyliminopropanoate
CID 134921581
Ethyl 3-ethyliminopropanoate
CID 7838994
Ethyl 3-cyanoimino-3-ethoxypropanoate
CID 12549626
Ethyl (4,5-dihydro-1,3-oxazol-2-yl)acetate
CID 13624896
Methyl 2-(4,5-dihydro-1,3-oxazol-2-yl)acetate
CID 15696933
Ethyl 3-methyliminopropanoate
CID 18322596
methyl N-ethyl-carbethoxyacetimidate
CID 20369368
Ethyl 3-imino-3-propoxypropanoate
CID 53782253
Ethyl 3-ethoxy-3-methoxycarbonyliminopropanoate
CID 54419225
Ethyl 3-ethoxy-3-pentyliminopropanoate
CID 87908147
Ethyl 3-ethoxy-3-methyliminopropanoate
CID 88544560
Propyl 3-ethoxy-3-iminopropanoate
CID 138612668

Frequently Asked Questions

What is the IUPAC name of (1,3-diethoxy-3-oxopropylidene)-methylideneazanium?
The IUPAC name of (1,3-diethoxy-3-oxopropylidene)-methylideneazanium (CID 163644146) is (1,3-diethoxy-3-oxopropylidene)-methylideneazanium.
What is the SMILES notation for (1,3-diethoxy-3-oxopropylidene)-methylideneazanium?
The canonical SMILES for (1,3-diethoxy-3-oxopropylidene)-methylideneazanium is C=[N+]=C(CC(=O)OCC)OCC.
What is the InChIKey of (1,3-diethoxy-3-oxopropylidene)-methylideneazanium?
The InChIKey is IXZNFJLSPQRZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NO3/c1-4-11-7(9-3)6-8(10)12-5-2/h3-6H2,1-2H3/q+1.
What are the key properties of (1,3-diethoxy-3-oxopropylidene)-methylideneazanium?
(1,3-diethoxy-3-oxopropylidene)-methylideneazanium has a molecular weight of 172.20 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethoxy-3-oxopropylidene)-methylideneazanium is sourced from PubChem (CID 163644146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).