decyl-(deuteriomethyl)-octadecyl-phenylazanium

C35H66N+ — CID 175842197

IUPACdecyl-(deuteriomethyl)-octadecyl-phenylazanium
SMILES[2H]C[N+](CCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C35H66N/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-30-34-36(3,35-31-27-26-28-32-35)33-29-24-22-13-11-9-7-5-2/h26-28,31-32H,4-25,29-30,33-34H2,1-3H3/q+1/i3D
InChIKeyFLESJVSTHQBMCT-WFVSFCRTSA-N
MW501.93 g/mol
LogP12.03
Rot. Bonds28

About decyl-(deuteriomethyl)-octadecyl-phenylazanium

decyl-(deuteriomethyl)-octadecyl-phenylazanium (PubChem CID 175842197) has the molecular formula C35H66N+ and a molecular weight of 501.93 g/mol. Its IUPAC name is decyl-(deuteriomethyl)-octadecyl-phenylazanium.

Molecular Properties

Compound Namedecyl-(deuteriomethyl)-octadecyl-phenylazanium
PubChem CID175842197
Molecular FormulaC35H66N+
Molecular Weight501.93 g/mol
Exact Mass501.53
IUPAC Namedecyl-(deuteriomethyl)-octadecyl-phenylazanium
SMILES[2H]C[N+](CCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)c1ccccc1
InChIInChI=1S/C35H66N/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-30-34-36(3,35-31-27-26-28-32-35)33-29-24-22-13-11-9-7-5-2/h26-28,31-32H,4-25,29-30,33-34H2,1-3H3/q+1/i3D
InChIKeyFLESJVSTHQBMCT-WFVSFCRTSA-N
XLogP12.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.93
LogP ≤ 512.03
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

methyl-phenyl-di(tridecyl)azanium
CID 90292596
methyl-dioctadecyl-phenylazanium chloride
CID 157489990
dihexyl(diphenyl)azanium
CID 18362526
diheptyl(diphenyl)azanium iodide
CID 69308025
dihexyl(diphenyl)azanium iodide
CID 69305411
heptyl-nonyl-diphenylazanium hydroxide
CID 175510166
dioctyl(diphenyl)azanium bromide
CID 69327421
ethyl-octadecyl-diphenylazanium
CID 54523156
triphenyl(undecyl)azanium
CID 69395784
ethyl-icosyl-diphenylazanium hydroxide
CID 70584575
hexadecyl-diphenyl-propylazanium chloride
CID 70520322
dimethyl-octyl-phenylazanium
CID 54404840

Frequently Asked Questions

What is the IUPAC name of decyl-(deuteriomethyl)-octadecyl-phenylazanium?
The IUPAC name of decyl-(deuteriomethyl)-octadecyl-phenylazanium (CID 175842197) is decyl-(deuteriomethyl)-octadecyl-phenylazanium.
What is the SMILES notation for decyl-(deuteriomethyl)-octadecyl-phenylazanium?
The canonical SMILES for decyl-(deuteriomethyl)-octadecyl-phenylazanium is [2H]C[N+](CCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)c1ccccc1.
What is the InChIKey of decyl-(deuteriomethyl)-octadecyl-phenylazanium?
The InChIKey is FLESJVSTHQBMCT-WFVSFCRTSA-N. The full InChI is InChI=1S/C35H66N/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-23-25-30-34-36(3,35-31-27-26-28-32-35)33-29-24-22-13-11-9-7-5-2/h26-28,31-32H,4-25,29-30,33-34H2,1-3H3/q+1/i3D.
What are the key properties of decyl-(deuteriomethyl)-octadecyl-phenylazanium?
decyl-(deuteriomethyl)-octadecyl-phenylazanium has a molecular weight of 501.93 g/mol, XLogP of 12.03, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-(deuteriomethyl)-octadecyl-phenylazanium is sourced from PubChem (CID 175842197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).