dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium

C19H38NO+ — CID 101275024

IUPACdibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium
SMILESCCCCC/C=C/C[N+](CCCC)(CCCC)CC1CO1
InChIInChI=1S/C19H38NO/c1-4-7-10-11-12-13-16-20(14-8-5-2,15-9-6-3)17-19-18-21-19/h12-13,19H,4-11,14-18H2,1-3H3/q+1/b13-12+
InChIKeyRBNZQUIPPYTQNB-OUKQBFOZSA-N
MW296.52 g/mol
LogP4.94
Rot. Bonds14

About dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium

dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium (PubChem CID 101275024) has the molecular formula C19H38NO+ and a molecular weight of 296.52 g/mol. Its IUPAC name is dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Namedibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium
PubChem CID101275024
Molecular FormulaC19H38NO+
Molecular Weight296.52 g/mol
Exact Mass296.29
IUPAC Namedibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium
SMILESCCCCC/C=C/C[N+](CCCC)(CCCC)CC1CO1
InChIInChI=1S/C19H38NO/c1-4-7-10-11-12-13-16-20(14-8-5-2,15-9-6-3)17-19-18-21-19/h12-13,19H,4-11,14-18H2,1-3H3/q+1/b13-12+
InChIKeyRBNZQUIPPYTQNB-OUKQBFOZSA-N
XLogP4.94
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.52
LogP ≤ 54.94
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

diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium
CID 101275039
dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium
CID 101275029
dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium
CID 174335727
2-nonadec-10-enyloxirane
CID 54194145
ethyl-tris[(E)-oct-2-enyl]azanium
CID 102116330
oct-7-enyl-(oxiran-2-ylmethyl)-dipropylazanium
CID 101275022
2-[(E)-oct-3-enyl]oxirane
CID 58906870
butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide
CID 88835629
2-(pentadec-2-enoxymethyl)oxirane
CID 175115833
2-octadec-9-enyloxirane;phosphoric acid
CID 173288867
tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium
CID 177496402
dimethyl-bis[(E)-oct-2-enyl]azanium
CID 102116304

Frequently Asked Questions

What is the IUPAC name of dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium?
The IUPAC name of dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium (CID 101275024) is dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium?
The canonical SMILES for dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium is CCCCC/C=C/C[N+](CCCC)(CCCC)CC1CO1.
What is the InChIKey of dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium?
The InChIKey is RBNZQUIPPYTQNB-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H38NO/c1-4-7-10-11-12-13-16-20(14-8-5-2,15-9-6-3)17-19-18-21-19/h12-13,19H,4-11,14-18H2,1-3H3/q+1/b13-12+.
What are the key properties of dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium?
dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium has a molecular weight of 296.52 g/mol, XLogP of 4.94, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 101275024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).