ethyl-tris[(E)-oct-2-enyl]azanium

C26H50N+ — CID 102116330

IUPACethyl-tris[(E)-oct-2-enyl]azanium
SMILESCCCCC/C=C/C[N+](CC)(C/C=C/CCCCC)C/C=C/CCCCC
InChIInChI=1S/C26H50N/c1-5-9-12-15-18-21-24-27(8-4,25-22-19-16-13-10-6-2)26-23-20-17-14-11-7-3/h18-23H,5-17,24-26H2,1-4H3/q+1/b21-18+,22-19+,23-20+
InChIKeyVTTLYDZONQXKJX-MHEVQLQSSA-N
MW376.69 g/mol
LogP8.23
Rot. Bonds19

About ethyl-tris[(E)-oct-2-enyl]azanium

ethyl-tris[(E)-oct-2-enyl]azanium (PubChem CID 102116330) has the molecular formula C26H50N+ and a molecular weight of 376.69 g/mol. Its IUPAC name is ethyl-tris[(E)-oct-2-enyl]azanium.

Molecular Properties

Compound Nameethyl-tris[(E)-oct-2-enyl]azanium
PubChem CID102116330
Molecular FormulaC26H50N+
Molecular Weight376.69 g/mol
Exact Mass376.39
IUPAC Nameethyl-tris[(E)-oct-2-enyl]azanium
SMILESCCCCC/C=C/C[N+](CC)(C/C=C/CCCCC)C/C=C/CCCCC
InChIInChI=1S/C26H50N/c1-5-9-12-15-18-21-24-27(8-4,25-22-19-16-13-10-6-2)26-23-20-17-14-11-7-3/h18-23H,5-17,24-26H2,1-4H3/q+1/b21-18+,22-19+,23-20+
InChIKeyVTTLYDZONQXKJX-MHEVQLQSSA-N
XLogP8.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.69
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Related Compounds

dimethyl-bis[(E)-oct-2-enyl]azanium
CID 102116304
N,N-dimethylpentadec-2-en-1-amine oxide
CID 175129932
diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium
CID 101275039
trimethyl-[(E)-oct-2-enyl]azanium bromide
CID 19848208
(6E,10Z,14E)-icosa-6,10,14-triene
CID 53230462
nonacos-7-ene
CID 71381021
(Z)-triacont-9-ene
CID 57484178
hexacont-21-ene
CID 54293076
pentacos-9-ene
CID 25201650
(Z)-heptadec-8-ene
CID 5352243
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102

Frequently Asked Questions

What is the IUPAC name of ethyl-tris[(E)-oct-2-enyl]azanium?
The IUPAC name of ethyl-tris[(E)-oct-2-enyl]azanium (CID 102116330) is ethyl-tris[(E)-oct-2-enyl]azanium.
What is the SMILES notation for ethyl-tris[(E)-oct-2-enyl]azanium?
The canonical SMILES for ethyl-tris[(E)-oct-2-enyl]azanium is CCCCC/C=C/C[N+](CC)(C/C=C/CCCCC)C/C=C/CCCCC.
What is the InChIKey of ethyl-tris[(E)-oct-2-enyl]azanium?
The InChIKey is VTTLYDZONQXKJX-MHEVQLQSSA-N. The full InChI is InChI=1S/C26H50N/c1-5-9-12-15-18-21-24-27(8-4,25-22-19-16-13-10-6-2)26-23-20-17-14-11-7-3/h18-23H,5-17,24-26H2,1-4H3/q+1/b21-18+,22-19+,23-20+.
What are the key properties of ethyl-tris[(E)-oct-2-enyl]azanium?
ethyl-tris[(E)-oct-2-enyl]azanium has a molecular weight of 376.69 g/mol, XLogP of 8.23, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-tris[(E)-oct-2-enyl]azanium is sourced from PubChem (CID 102116330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).