dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium

C82H168N3+3 — CID 159366084

IUPACdimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C38H80N.C23H42N.C21H46N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-38H2,1-4H3;17,19-20,22-23H,2-16,18,21H2,1H3;5-21H2,1-4H3/q3*+1
InChIKeyLJDLDIYKZOYWEX-UHFFFAOYSA-N
MW1196.27 g/mol
LogP27.78
Rot. Bonds68

About dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium

dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium (PubChem CID 159366084) has the molecular formula C82H168N3+3 and a molecular weight of 1196.27 g/mol. Its IUPAC name is dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium.

Molecular Properties

Compound Namedimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium
PubChem CID159366084
Molecular FormulaC82H168N3+3
Molecular Weight1196.27 g/mol
Exact Mass1195.32
IUPAC Namedimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C38H80N.C23H42N.C21H46N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-38H2,1-4H3;17,19-20,22-23H,2-16,18,21H2,1H3;5-21H2,1-4H3/q3*+1
InChIKeyLJDLDIYKZOYWEX-UHFFFAOYSA-N
XLogP27.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds68
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.27
LogP ≤ 527.78
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_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride
CID 174860642
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127
1-dodecylpyridin-1-ium;iodide;dihydroiodide
CID 173462449

Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium?
The IUPAC name of dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium (CID 159366084) is dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium.
What is the SMILES notation for dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium?
The canonical SMILES for dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium?
The InChIKey is LJDLDIYKZOYWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80N.C23H42N.C21H46N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23-24;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-38H2,1-4H3;17,19-20,22-23H,2-16,18,21H2,1H3;5-21H2,1-4H3/q3*+1.
What are the key properties of dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium?
dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium has a molecular weight of 1196.27 g/mol, XLogP of 27.78, 68 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium is sourced from PubChem (CID 159366084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).