tribenzyl(heptadecyl)azanium

C38H56N+ — CID 87810637

IUPACtribenzyl(heptadecyl)azanium
SMILESCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C38H56N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-39(33-36-26-19-16-20-27-36,34-37-28-21-17-22-29-37)35-38-30-23-18-24-31-38/h16-24,26-31H,2-15,25,32-35H2,1H3/q+1
InChIKeyUQBWBANVTNRNNU-UHFFFAOYSA-N
MW526.87 g/mol
LogP11.28
Rot. Bonds22

About tribenzyl(heptadecyl)azanium

tribenzyl(heptadecyl)azanium (PubChem CID 87810637) has the molecular formula C38H56N+ and a molecular weight of 526.87 g/mol. Its IUPAC name is tribenzyl(heptadecyl)azanium.

Molecular Properties

Compound Nametribenzyl(heptadecyl)azanium
PubChem CID87810637
Molecular FormulaC38H56N+
Molecular Weight526.87 g/mol
Exact Mass526.44
IUPAC Nametribenzyl(heptadecyl)azanium
SMILESCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C38H56N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-39(33-36-26-19-16-20-27-36,34-37-28-21-17-22-29-37)35-38-30-23-18-24-31-38/h16-24,26-31H,2-15,25,32-35H2,1H3/q+1
InChIKeyUQBWBANVTNRNNU-UHFFFAOYSA-N
XLogP11.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.87
LogP ≤ 511.28
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

tribenzyl(tetradecyl)azanium bromide
CID 87777599
tribenzyl(decyl)azanium iodide
CID 87778750
tribenzyl(heptyl)azanium iodide
CID 87777653
benzyl-tri(tetradecyl)azanium
CID 90292155
dibenzyl(dioctyl)azanium
CID 87777407
benzyl(triheptyl)azanium bromide
CID 88807131
dibenzyl(dihexyl)azanium bromide
CID 87778689
benzyl-butyl-didodecylazanium
CID 156729719
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 tribenzyl(heptadecyl)azanium?
The IUPAC name of tribenzyl(heptadecyl)azanium (CID 87810637) is tribenzyl(heptadecyl)azanium.
What is the SMILES notation for tribenzyl(heptadecyl)azanium?
The canonical SMILES for tribenzyl(heptadecyl)azanium is CCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tribenzyl(heptadecyl)azanium?
The InChIKey is UQBWBANVTNRNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-39(33-36-26-19-16-20-27-36,34-37-28-21-17-22-29-37)35-38-30-23-18-24-31-38/h16-24,26-31H,2-15,25,32-35H2,1H3/q+1.
What are the key properties of tribenzyl(heptadecyl)azanium?
tribenzyl(heptadecyl)azanium has a molecular weight of 526.87 g/mol, XLogP of 11.28, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl(heptadecyl)azanium is sourced from PubChem (CID 87810637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).