1,2-diphenylbut-3-en-2-yl(trihexyl)azanium

C34H54N+ — CID 88769389

IUPAC1,2-diphenylbut-3-en-2-yl(trihexyl)azanium
SMILESC=CC(Cc1ccccc1)(c1ccccc1)[N+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C34H54N/c1-5-9-12-21-28-35(29-22-13-10-6-2,30-23-14-11-7-3)34(8-4,33-26-19-16-20-27-33)31-32-24-17-15-18-25-32/h8,15-20,24-27H,4-7,9-14,21-23,28-31H2,1-3H3/q+1
InChIKeyXGOKFZNUABLPDI-UHFFFAOYSA-N
MW476.81 g/mol
LogP9.87
Rot. Bonds20

About 1,2-diphenylbut-3-en-2-yl(trihexyl)azanium

1,2-diphenylbut-3-en-2-yl(trihexyl)azanium (PubChem CID 88769389) has the molecular formula C34H54N+ and a molecular weight of 476.81 g/mol. Its IUPAC name is 1,2-diphenylbut-3-en-2-yl(trihexyl)azanium.

Molecular Properties

Compound Name1,2-diphenylbut-3-en-2-yl(trihexyl)azanium
PubChem CID88769389
Molecular FormulaC34H54N+
Molecular Weight476.81 g/mol
Exact Mass476.43
IUPAC Name1,2-diphenylbut-3-en-2-yl(trihexyl)azanium
SMILESC=CC(Cc1ccccc1)(c1ccccc1)[N+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C34H54N/c1-5-9-12-21-28-35(29-22-13-10-6-2,30-23-14-11-7-3)34(8-4,33-26-19-16-20-27-33)31-32-24-17-15-18-25-32/h8,15-20,24-27H,4-7,9-14,21-23,28-31H2,1-3H3/q+1
InChIKeyXGOKFZNUABLPDI-UHFFFAOYSA-N
XLogP9.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.81
LogP ≤ 59.87
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

3-benzyl-3-ethenyl-2-methylheptadecan-2-amine
CID 69022201
dibenzyl(dioctyl)azanium
CID 87777407
dibenzyl(dihexyl)azanium bromide
CID 87778689
hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium
CID 151761205
3-benzylhept-1-en-3-amine
CID 174302604
benzyl-didecyl-prop-2-enylazanium chloride
CID 87122462
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-tri(tetradecyl)azanium
CID 90292155
dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium
CID 174758443
diethyl-hexyl-[2-methyl-2-phenyl-3-(2-phenylpropan-2-yl)heptan-3-yl]azanium
CID 175181780
tribenzyl(heptyl)azanium iodide
CID 87777653
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523

Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylbut-3-en-2-yl(trihexyl)azanium?
The IUPAC name of 1,2-diphenylbut-3-en-2-yl(trihexyl)azanium (CID 88769389) is 1,2-diphenylbut-3-en-2-yl(trihexyl)azanium.
What is the SMILES notation for 1,2-diphenylbut-3-en-2-yl(trihexyl)azanium?
The canonical SMILES for 1,2-diphenylbut-3-en-2-yl(trihexyl)azanium is C=CC(Cc1ccccc1)(c1ccccc1)[N+](CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of 1,2-diphenylbut-3-en-2-yl(trihexyl)azanium?
The InChIKey is XGOKFZNUABLPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N/c1-5-9-12-21-28-35(29-22-13-10-6-2,30-23-14-11-7-3)34(8-4,33-26-19-16-20-27-33)31-32-24-17-15-18-25-32/h8,15-20,24-27H,4-7,9-14,21-23,28-31H2,1-3H3/q+1.
What are the key properties of 1,2-diphenylbut-3-en-2-yl(trihexyl)azanium?
1,2-diphenylbut-3-en-2-yl(trihexyl)azanium has a molecular weight of 476.81 g/mol, XLogP of 9.87, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylbut-3-en-2-yl(trihexyl)azanium is sourced from PubChem (CID 88769389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).