tetra(undecyl)azanium nitrate

C44H92N2O3 — CID 21396879

IUPACtetra(undecyl)azanium nitrate
SMILESCCCCCCCCCCC[N+](CCCCCCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC.O=[N+]([O-])[O-]
InChIInChI=1S/C44H92N.NO3/c1-5-9-13-17-21-25-29-33-37-41-45(42-38-34-30-26-22-18-14-10-6-2,43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4;2-1(3)4/h5-44H2,1-4H3;/q+1;-1
InChIKeyWWAMPCDOEUETIP-UHFFFAOYSA-N
MW697.23 g/mol
LogP15.69
Rot. Bonds40

About tetra(undecyl)azanium nitrate

tetra(undecyl)azanium nitrate (PubChem CID 21396879) has the molecular formula C44H92N2O3 and a molecular weight of 697.23 g/mol. Its IUPAC name is tetra(undecyl)azanium nitrate.

Molecular Properties

Compound Nametetra(undecyl)azanium nitrate
PubChem CID21396879
Molecular FormulaC44H92N2O3
Molecular Weight697.23 g/mol
Exact Mass696.71
IUPAC Nametetra(undecyl)azanium nitrate
SMILESCCCCCCCCCCC[N+](CCCCCCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC.O=[N+]([O-])[O-]
InChIInChI=1S/C44H92N.NO3/c1-5-9-13-17-21-25-29-33-37-41-45(42-38-34-30-26-22-18-14-10-6-2,43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4;2-1(3)4/h5-44H2,1-4H3;/q+1;-1
InChIKeyWWAMPCDOEUETIP-UHFFFAOYSA-N
XLogP15.69
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.23
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dihexadecyl(dipropyl)azanium nitrate
CID 21414138
dimethyl-di(tetradecyl)azanium nitrate
CID 138754437
methanolate;tetraoctadecylazanium
CID 118496567
pentyl-tri(tridecyl)azanium
CID 87897500
octyl-tri(pentadecyl)azanium
CID 87809127
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
decyl-tri(undecyl)azanium
CID 87810629
octadecyl-tri(undecyl)azanium
CID 87811974
hexadecyl(trihexyl)azanium
CID 19021069
heptyl-tri(undecyl)azanium
CID 87808112

Frequently Asked Questions

What is the IUPAC name of tetra(undecyl)azanium nitrate?
The IUPAC name of tetra(undecyl)azanium nitrate (CID 21396879) is tetra(undecyl)azanium nitrate.
What is the SMILES notation for tetra(undecyl)azanium nitrate?
The canonical SMILES for tetra(undecyl)azanium nitrate is CCCCCCCCCCC[N+](CCCCCCCCCCC)(CCCCCCCCCCC)CCCCCCCCCCC.O=[N+]([O-])[O-].
What is the InChIKey of tetra(undecyl)azanium nitrate?
The InChIKey is WWAMPCDOEUETIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H92N.NO3/c1-5-9-13-17-21-25-29-33-37-41-45(42-38-34-30-26-22-18-14-10-6-2,43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4;2-1(3)4/h5-44H2,1-4H3;/q+1;-1.
What are the key properties of tetra(undecyl)azanium nitrate?
tetra(undecyl)azanium nitrate has a molecular weight of 697.23 g/mol, XLogP of 15.69, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetra(undecyl)azanium nitrate is sourced from PubChem (CID 21396879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).