diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium

C16H32NO+ — CID 101275039

IUPACdiethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium
SMILESCCCCCC/C=C/C[N+](CC)(CC)CC1CO1
InChIInChI=1S/C16H32NO/c1-4-7-8-9-10-11-12-13-17(5-2,6-3)14-16-15-18-16/h11-12,16H,4-10,13-15H2,1-3H3/q+1/b12-11+
InChIKeyORTOWFLXMZMOPV-VAWYXSNFSA-N
MW254.44 g/mol
LogP3.77
Rot. Bonds11

About diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium

diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium (PubChem CID 101275039) has the molecular formula C16H32NO+ and a molecular weight of 254.44 g/mol. Its IUPAC name is diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Namediethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium
PubChem CID101275039
Molecular FormulaC16H32NO+
Molecular Weight254.44 g/mol
Exact Mass254.25
IUPAC Namediethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium
SMILESCCCCCC/C=C/C[N+](CC)(CC)CC1CO1
InChIInChI=1S/C16H32NO/c1-4-7-8-9-10-11-12-13-17(5-2,6-3)14-16-15-18-16/h11-12,16H,4-10,13-15H2,1-3H3/q+1/b12-11+
InChIKeyORTOWFLXMZMOPV-VAWYXSNFSA-N
XLogP3.77
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium
CID 101275024
ethyl-tris[(E)-oct-2-enyl]azanium
CID 102116330
dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium
CID 174335727
2-nonadec-10-enyloxirane
CID 54194145
dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium
CID 101275029
2-(pentadec-2-enoxymethyl)oxirane
CID 175115833
2-octadec-9-enyloxirane;phosphoric acid
CID 173288867
2-[(E)-oct-3-enyl]oxirane
CID 58906870
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
(Z)-docos-9-ene
CID 11690102
(Z)-heptacos-11-ene
CID 56936074

Frequently Asked Questions

What is the IUPAC name of diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium?
The IUPAC name of diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium (CID 101275039) is diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium?
The canonical SMILES for diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium is CCCCCC/C=C/C[N+](CC)(CC)CC1CO1.
What is the InChIKey of diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium?
The InChIKey is ORTOWFLXMZMOPV-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H32NO/c1-4-7-8-9-10-11-12-13-17(5-2,6-3)14-16-15-18-16/h11-12,16H,4-10,13-15H2,1-3H3/q+1/b12-11+.
What are the key properties of diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium?
diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium has a molecular weight of 254.44 g/mol, XLogP of 3.77, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 101275039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).