ethyl-dimethyl-octadecylazanium nitrate

C22H48N2O3 — CID 172736474

IUPACethyl-dimethyl-octadecylazanium nitrate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC.O=[N+]([O-])[O-]
InChIInChI=1S/C22H48N.NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;2-1(3)4/h5-22H2,1-4H3;/q+1;-1
InChIKeyIMWJEYOBQHQDRD-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.11
Rot. Bonds18

About ethyl-dimethyl-octadecylazanium nitrate

ethyl-dimethyl-octadecylazanium nitrate (PubChem CID 172736474) has the molecular formula C22H48N2O3 and a molecular weight of 388.64 g/mol. Its IUPAC name is ethyl-dimethyl-octadecylazanium nitrate.

Molecular Properties

Compound Nameethyl-dimethyl-octadecylazanium nitrate
PubChem CID172736474
Molecular FormulaC22H48N2O3
Molecular Weight388.64 g/mol
Exact Mass388.37
IUPAC Nameethyl-dimethyl-octadecylazanium nitrate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC.O=[N+]([O-])[O-]
InChIInChI=1S/C22H48N.NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;2-1(3)4/h5-22H2,1-4H3;/q+1;-1
InChIKeyIMWJEYOBQHQDRD-UHFFFAOYSA-N
XLogP7.11
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.11
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

dimethyl-di(tetradecyl)azanium nitrate
CID 138754437
dodecyl-ethyl-dimethylazanium;hydrate
CID 175307815
tetra(undecyl)azanium nitrate
CID 21396879
dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide
CID 175504473
bis(ethyl-(2-hydroxyethyl)-dimethylazanium);octadecylazanide;nitrate
CID 160948153
ethyl-dimethyl-octadecylazanium;sulfuric acid
CID 90169369
dihexadecyl(dipropyl)azanium nitrate
CID 21414138
ethyl-hexadecyl-dimethylazanium hexafluorophosphate
CID 140503012
dihydrogen phosphate;ethyl-dimethyl-pentylazanium
CID 122482074
dodecyl-ethyl-dimethylazanium;methanesulfonic acid
CID 87724332
dimethyl-pentyl-tridecylazanium
CID 160884159
heptyl-dimethyl-undecylazanium
CID 122480849

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-octadecylazanium nitrate?
The IUPAC name of ethyl-dimethyl-octadecylazanium nitrate (CID 172736474) is ethyl-dimethyl-octadecylazanium nitrate.
What is the SMILES notation for ethyl-dimethyl-octadecylazanium nitrate?
The canonical SMILES for ethyl-dimethyl-octadecylazanium nitrate is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC.O=[N+]([O-])[O-].
What is the InChIKey of ethyl-dimethyl-octadecylazanium nitrate?
The InChIKey is IMWJEYOBQHQDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N.NO3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;2-1(3)4/h5-22H2,1-4H3;/q+1;-1.
What are the key properties of ethyl-dimethyl-octadecylazanium nitrate?
ethyl-dimethyl-octadecylazanium nitrate has a molecular weight of 388.64 g/mol, XLogP of 7.11, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-octadecylazanium nitrate is sourced from PubChem (CID 172736474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).