(E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium

C22H48N2O9Si2 — CID 12060234

IUPAC(E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium
SMILESCCO[Si](CCCNC(=O)/C=C/C(=O)[O-])(OCC)OCC.CCO[Si](CCC[NH3+])(OCC)OCC
InChIInChI=1S/C13H25NO6Si.C9H23NO3Si/c1-4-18-21(19-5-2,20-6-3)11-7-10-14-12(15)8-9-13(16)17;1-4-11-14(12-5-2,13-6-3)9-7-8-10/h8-9H,4-7,10-11H2,1-3H3,(H,14,15)(H,16,17);4-10H2,1-3H3/b9-8+;
InChIKeyKNCAKYRWWOOKLL-HRNDJLQDSA-N
MW540.80 g/mol
LogP0.51
Rot. Bonds21

About (E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium

(E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium (PubChem CID 12060234) has the molecular formula C22H48N2O9Si2 and a molecular weight of 540.80 g/mol. Its IUPAC name is (E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium.

Molecular Properties

Compound Name(E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium
PubChem CID12060234
Molecular FormulaC22H48N2O9Si2
Molecular Weight540.80 g/mol
Exact Mass540.29
IUPAC Name(E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium
SMILESCCO[Si](CCCNC(=O)/C=C/C(=O)[O-])(OCC)OCC.CCO[Si](CCC[NH3+])(OCC)OCC
InChIInChI=1S/C13H25NO6Si.C9H23NO3Si/c1-4-18-21(19-5-2,20-6-3)11-7-10-14-12(15)8-9-13(16)17;1-4-11-14(12-5-2,13-6-3)9-7-8-10/h8-9H,4-7,10-11H2,1-3H3,(H,14,15)(H,16,17);4-10H2,1-3H3/b9-8+;
InChIKeyKNCAKYRWWOOKLL-HRNDJLQDSA-N
XLogP0.51
TPSA152.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.80
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium?
The IUPAC name of (E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium (CID 12060234) is (E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium.
What is the SMILES notation for (E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium?
The canonical SMILES for (E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium is CCO[Si](CCCNC(=O)/C=C/C(=O)[O-])(OCC)OCC.CCO[Si](CCC[NH3+])(OCC)OCC.
What is the InChIKey of (E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium?
The InChIKey is KNCAKYRWWOOKLL-HRNDJLQDSA-N. The full InChI is InChI=1S/C13H25NO6Si.C9H23NO3Si/c1-4-18-21(19-5-2,20-6-3)11-7-10-14-12(15)8-9-13(16)17;1-4-11-14(12-5-2,13-6-3)9-7-8-10/h8-9H,4-7,10-11H2,1-3H3,(H,14,15)(H,16,17);4-10H2,1-3H3/b9-8+;.
What are the key properties of (E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium?
(E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium has a molecular weight of 540.80 g/mol, XLogP of 0.51, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(3-triethoxysilylpropylamino)but-2-enoate;3-triethoxysilylpropylazanium is sourced from PubChem (CID 12060234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).