benzyl-tri(tetradecyl)azanium

C49H94N+ — CID 90292155

IUPACbenzyl-tri(tetradecyl)azanium
SMILESCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C49H94N/c1-4-7-10-13-16-19-22-25-28-31-34-40-45-50(48-49-43-38-37-39-44-49,46-41-35-32-29-26-23-20-17-14-11-8-5-2)47-42-36-33-30-27-24-21-18-15-12-9-6-3/h37-39,43-44H,4-36,40-42,45-48H2,1-3H3/q+1
InChIKeyZJICDNOHKSETNT-UHFFFAOYSA-N
MW697.30 g/mol
LogP17.11
Rot. Bonds41

About benzyl-tri(tetradecyl)azanium

benzyl-tri(tetradecyl)azanium (PubChem CID 90292155) has the molecular formula C49H94N+ and a molecular weight of 697.30 g/mol. Its IUPAC name is benzyl-tri(tetradecyl)azanium.

Molecular Properties

Compound Namebenzyl-tri(tetradecyl)azanium
PubChem CID90292155
Molecular FormulaC49H94N+
Molecular Weight697.30 g/mol
Exact Mass696.74
IUPAC Namebenzyl-tri(tetradecyl)azanium
SMILESCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C49H94N/c1-4-7-10-13-16-19-22-25-28-31-34-40-45-50(48-49-43-38-37-39-44-49,46-41-35-32-29-26-23-20-17-14-11-8-5-2)47-42-36-33-30-27-24-21-18-15-12-9-6-3/h37-39,43-44H,4-36,40-42,45-48H2,1-3H3/q+1
InChIKeyZJICDNOHKSETNT-UHFFFAOYSA-N
XLogP17.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.30
LogP ≤ 517.11
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

benzyl-butyl-didodecylazanium
CID 156729719
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-heptadecyl-dipropylazanium
CID 160895154
dibenzyl(dioctyl)azanium
CID 87777407
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
tribenzyl(heptyl)azanium iodide
CID 87777653
tribenzyl(tetradecyl)azanium bromide
CID 87777599
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(decyl)azanium iodide
CID 87778750
benzyl(tridodecyl)azanium perchlorate
CID 71370924

Frequently Asked Questions

What is the IUPAC name of benzyl-tri(tetradecyl)azanium?
The IUPAC name of benzyl-tri(tetradecyl)azanium (CID 90292155) is benzyl-tri(tetradecyl)azanium.
What is the SMILES notation for benzyl-tri(tetradecyl)azanium?
The canonical SMILES for benzyl-tri(tetradecyl)azanium is CCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)Cc1ccccc1.
What is the InChIKey of benzyl-tri(tetradecyl)azanium?
The InChIKey is ZJICDNOHKSETNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94N/c1-4-7-10-13-16-19-22-25-28-31-34-40-45-50(48-49-43-38-37-39-44-49,46-41-35-32-29-26-23-20-17-14-11-8-5-2)47-42-36-33-30-27-24-21-18-15-12-9-6-3/h37-39,43-44H,4-36,40-42,45-48H2,1-3H3/q+1.
What are the key properties of benzyl-tri(tetradecyl)azanium?
benzyl-tri(tetradecyl)azanium has a molecular weight of 697.30 g/mol, XLogP of 17.11, 41 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-tri(tetradecyl)azanium is sourced from PubChem (CID 90292155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).