bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride

C12H24ClNO2 — CID 21284600

IUPACbis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](CC=C)(COCC)COCC.[Cl-]
InChIInChI=1S/C12H24NO2.ClH/c1-5-9-13(10-6-2,11-14-7-3)12-15-8-4;/h5-6H,1-2,7-12H2,3-4H3;1H/q+1;/p-1
InChIKeyVDBBOWHOCACBLU-UHFFFAOYSA-M
MW249.78 g/mol
LogP-0.83
Rot. Bonds10

About bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride

bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride (PubChem CID 21284600) has the molecular formula C12H24ClNO2 and a molecular weight of 249.78 g/mol. Its IUPAC name is bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Namebis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride
PubChem CID21284600
Molecular FormulaC12H24ClNO2
Molecular Weight249.78 g/mol
Exact Mass249.15
IUPAC Namebis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](CC=C)(COCC)COCC.[Cl-]
InChIInChI=1S/C12H24NO2.ClH/c1-5-9-13(10-6-2,11-14-7-3)12-15-8-4;/h5-6H,1-2,7-12H2,3-4H3;1H/q+1;/p-1
InChIKeyVDBBOWHOCACBLU-UHFFFAOYSA-M
XLogP-0.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis(prop-2-enyl)azanium chloride
CID 11264347
but-1-ene;tetrakis(prop-2-enyl)azanium
CID 174931498
indium(3+);tetrakis(prop-2-enyl)azanium;tetrachloride
CID 174555919
sulfane;tetrakis(prop-2-enyl)azanium
CID 174809251
triethyl(prop-2-enoxymethyl)azanium
CID 3026347
diethyl-prop-2-enyl-[2-[tris(prop-2-enyl)azaniumyl]ethyl]azanium dichloride
CID 139884693
tris(prop-2-enyl)-[2-[tris(prop-2-enyl)azaniumyl]ethyl]azanium dichloride
CID 139884686
ethoxymethyl(tripropyl)azanium
CID 87333996
tributyl(prop-2-enyl)azanium chloride
CID 3024222
hydron;tetrakis(prop-2-enyl)azanium
CID 87913836
prop-1-ene;triethyl(prop-2-enyl)azanium;bromide
CID 175521328
bis(2-ethoxy-1-hydroxyethyl)-ethyl-prop-2-enylazanium;polane;chloride
CID 173094386

Frequently Asked Questions

What is the IUPAC name of bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride?
The IUPAC name of bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride (CID 21284600) is bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride.
What is the SMILES notation for bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride?
The canonical SMILES for bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride is C=CC[N+](CC=C)(COCC)COCC.[Cl-].
What is the InChIKey of bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride?
The InChIKey is VDBBOWHOCACBLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO2.ClH/c1-5-9-13(10-6-2,11-14-7-3)12-15-8-4;/h5-6H,1-2,7-12H2,3-4H3;1H/q+1;/p-1.
What are the key properties of bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride?
bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride has a molecular weight of 249.78 g/mol, XLogP of -0.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethoxymethyl)-bis(prop-2-enyl)azanium chloride is sourced from PubChem (CID 21284600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).