diethyl-bis(prop-2-enyl)azanium acetate

C12H23NO2 — CID 21284598

IUPACdiethyl-bis(prop-2-enyl)azanium acetate
SMILESC=CC[N+](CC)(CC)CC=C.CC(=O)[O-]
InChIInChI=1S/C10H20N.C2H4O2/c1-5-9-11(7-3,8-4)10-6-2;1-2(3)4/h5-6H,1-2,7-10H2,3-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyMKPBMKFEPLZNGO-UHFFFAOYSA-M
MW213.32 g/mol
LogP0.97
Rot. Bonds6

About diethyl-bis(prop-2-enyl)azanium acetate

diethyl-bis(prop-2-enyl)azanium acetate (PubChem CID 21284598) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is diethyl-bis(prop-2-enyl)azanium acetate.

Molecular Properties

Compound Namediethyl-bis(prop-2-enyl)azanium acetate
PubChem CID21284598
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namediethyl-bis(prop-2-enyl)azanium acetate
SMILESC=CC[N+](CC)(CC)CC=C.CC(=O)[O-]
InChIInChI=1S/C10H20N.C2H4O2/c1-5-9-11(7-3,8-4)10-6-2;1-2(3)4/h5-6H,1-2,7-10H2,3-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyMKPBMKFEPLZNGO-UHFFFAOYSA-M
XLogP0.97
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-bis(prop-2-enyl)azanium acetate?
The IUPAC name of diethyl-bis(prop-2-enyl)azanium acetate (CID 21284598) is diethyl-bis(prop-2-enyl)azanium acetate.
What is the SMILES notation for diethyl-bis(prop-2-enyl)azanium acetate?
The canonical SMILES for diethyl-bis(prop-2-enyl)azanium acetate is C=CC[N+](CC)(CC)CC=C.CC(=O)[O-].
What is the InChIKey of diethyl-bis(prop-2-enyl)azanium acetate?
The InChIKey is MKPBMKFEPLZNGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20N.C2H4O2/c1-5-9-11(7-3,8-4)10-6-2;1-2(3)4/h5-6H,1-2,7-10H2,3-4H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of diethyl-bis(prop-2-enyl)azanium acetate?
diethyl-bis(prop-2-enyl)azanium acetate has a molecular weight of 213.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-bis(prop-2-enyl)azanium acetate is sourced from PubChem (CID 21284598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).