[(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium

C26H50N+ — CID 164597882

IUPAC[(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium
SMILESC=C/C(=C\C/C=C(\C)CCCC[N+](CC)(CC)CCCCCCC)CCC
InChIInChI=1S/C26H50N/c1-7-12-13-14-16-23-27(10-4,11-5)24-17-15-20-25(6)21-18-22-26(9-3)19-8-2/h9,21-22H,3,7-8,10-20,23-24H2,1-2,4-6H3/q+1/b25-21+,26-22+
InChIKeyKBJNZWNWQDXXHN-CDTUYSNOSA-N
MW376.69 g/mol
LogP8.23
Rot. Bonds18

About [(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium

[(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium (PubChem CID 164597882) has the molecular formula C26H50N+ and a molecular weight of 376.69 g/mol. Its IUPAC name is [(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium.

Molecular Properties

Compound Name[(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium
PubChem CID164597882
Molecular FormulaC26H50N+
Molecular Weight376.69 g/mol
Exact Mass376.39
IUPAC Name[(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium
SMILESC=C/C(=C\C/C=C(\C)CCCC[N+](CC)(CC)CCCCCCC)CCC
InChIInChI=1S/C26H50N/c1-7-12-13-14-16-23-27(10-4,11-5)24-17-15-20-25(6)21-18-22-26(9-3)19-8-2/h9,21-22H,3,7-8,10-20,23-24H2,1-2,4-6H3/q+1/b25-21+,26-22+
InChIKeyKBJNZWNWQDXXHN-CDTUYSNOSA-N
XLogP8.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-dimethyloctadeca-1,3,6-triene
CID 174988182
(4E)-5-methylundeca-1,4-diene
CID 11126649
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750
diethyl-di(pentadecyl)azanium
CID 14009104
diethyl-di(icosyl)azanium
CID 14009114
diethyl-heptyl-octylazanium bromide
CID 88763250
diethyl(dioctyl)azanium fluoride
CID 19602103
didodecyl(diethyl)azanium hydroxide
CID 87834319
4-methylheptadec-3-ene
CID 59169426
diethyl(dipentyl)azanium bromide
CID 87777355
triethyl(tetradecyl)azanium
CID 28911
didecyl-ethyl-octylazanium
CID 172694602

Frequently Asked Questions

What is the IUPAC name of [(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium?
The IUPAC name of [(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium (CID 164597882) is [(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium.
What is the SMILES notation for [(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium?
The canonical SMILES for [(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium is C=C/C(=C\C/C=C(\C)CCCC[N+](CC)(CC)CCCCCCC)CCC.
What is the InChIKey of [(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium?
The InChIKey is KBJNZWNWQDXXHN-CDTUYSNOSA-N. The full InChI is InChI=1S/C26H50N/c1-7-12-13-14-16-23-27(10-4,11-5)24-17-15-20-25(6)21-18-22-26(9-3)19-8-2/h9,21-22H,3,7-8,10-20,23-24H2,1-2,4-6H3/q+1/b25-21+,26-22+.
What are the key properties of [(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium?
[(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium has a molecular weight of 376.69 g/mol, XLogP of 8.23, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,8Z)-9-ethenyl-5-methyldodeca-5,8-dienyl]-diethyl-heptylazanium is sourced from PubChem (CID 164597882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).