dibenzyl(dioctyl)azanium

C30H48N+ — CID 87777407

IUPACdibenzyl(dioctyl)azanium
SMILESCCCCCCCC[N+](CCCCCCCC)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H48N/c1-3-5-7-9-11-19-25-31(26-20-12-10-8-6-4-2,27-29-21-15-13-16-22-29)28-30-23-17-14-18-24-30/h13-18,21-24H,3-12,19-20,25-28H2,1-2H3/q+1
InChIKeyICZBMSWGKFVCKY-UHFFFAOYSA-N
MW422.72 g/mol
LogP8.92
Rot. Bonds18

About dibenzyl(dioctyl)azanium

dibenzyl(dioctyl)azanium (PubChem CID 87777407) has the molecular formula C30H48N+ and a molecular weight of 422.72 g/mol. Its IUPAC name is dibenzyl(dioctyl)azanium.

Molecular Properties

Compound Namedibenzyl(dioctyl)azanium
PubChem CID87777407
Molecular FormulaC30H48N+
Molecular Weight422.72 g/mol
Exact Mass422.38
IUPAC Namedibenzyl(dioctyl)azanium
SMILESCCCCCCCC[N+](CCCCCCCC)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H48N/c1-3-5-7-9-11-19-25-31(26-20-12-10-8-6-4-2,27-29-21-15-13-16-22-29)28-30-23-17-14-18-24-30/h13-18,21-24H,3-12,19-20,25-28H2,1-2H3/q+1
InChIKeyICZBMSWGKFVCKY-UHFFFAOYSA-N
XLogP8.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.72
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-tri(tetradecyl)azanium
CID 90292155
tribenzyl(heptyl)azanium iodide
CID 87777653
tribenzyl(tetradecyl)azanium bromide
CID 87777599
benzyl-butyl-didodecylazanium
CID 156729719
tribenzyl(decyl)azanium iodide
CID 87778750
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-heptadecyl-dipropylazanium
CID 160895154
benzyl-diethyl-octylazanium bromide
CID 71430300
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514

Frequently Asked Questions

What is the IUPAC name of dibenzyl(dioctyl)azanium?
The IUPAC name of dibenzyl(dioctyl)azanium (CID 87777407) is dibenzyl(dioctyl)azanium.
What is the SMILES notation for dibenzyl(dioctyl)azanium?
The canonical SMILES for dibenzyl(dioctyl)azanium is CCCCCCCC[N+](CCCCCCCC)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of dibenzyl(dioctyl)azanium?
The InChIKey is ICZBMSWGKFVCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N/c1-3-5-7-9-11-19-25-31(26-20-12-10-8-6-4-2,27-29-21-15-13-16-22-29)28-30-23-17-14-18-24-30/h13-18,21-24H,3-12,19-20,25-28H2,1-2H3/q+1.
What are the key properties of dibenzyl(dioctyl)azanium?
dibenzyl(dioctyl)azanium has a molecular weight of 422.72 g/mol, XLogP of 8.92, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl(dioctyl)azanium is sourced from PubChem (CID 87777407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).