dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride

C55H116Cl2N3+3 — CID 174860642

IUPACdodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCC[N+](C)(C)C.Cl.Cl
InChIInChI=1S/C21H38N.C19H42N.C15H34N.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;;/h15,17-18,20-21H,2-14,16,19H2,1H3;5-19H2,1-4H3;5-15H2,1-4H3;2*1H/q3*+1;;
InChIKeyFKHUJIIVFXUVHU-UHFFFAOYSA-N
MW890.46 g/mol
LogP18.09
Rot. Bonds41

About dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride

dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride (PubChem CID 174860642) has the molecular formula C55H116Cl2N3+3 and a molecular weight of 890.46 g/mol. Its IUPAC name is dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride.

Molecular Properties

Compound Namedodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride
PubChem CID174860642
Molecular FormulaC55H116Cl2N3+3
Molecular Weight890.46 g/mol
Exact Mass888.85
IUPAC Namedodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCC[N+](C)(C)C.Cl.Cl
InChIInChI=1S/C21H38N.C19H42N.C15H34N.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;;/h15,17-18,20-21H,2-14,16,19H2,1H3;5-19H2,1-4H3;5-15H2,1-4H3;2*1H/q3*+1;;
InChIKeyFKHUJIIVFXUVHU-UHFFFAOYSA-N
XLogP18.09
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.46
LogP ≤ 518.09
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

dimethyl(dioctadecyl)azanium;1-octadecylpyridin-1-ium;trimethyl(octadecyl)azanium
CID 159366084
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
azane;1-docosylpyridin-1-ium;chloride;hydrochloride
CID 174856827
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127

Frequently Asked Questions

What is the IUPAC name of dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride?
The IUPAC name of dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride (CID 174860642) is dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride.
What is the SMILES notation for dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride?
The canonical SMILES for dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride is CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCC[N+](C)(C)C.Cl.Cl.
What is the InChIKey of dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride?
The InChIKey is FKHUJIIVFXUVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N.C19H42N.C15H34N.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;;/h15,17-18,20-21H,2-14,16,19H2,1H3;5-19H2,1-4H3;5-15H2,1-4H3;2*1H/q3*+1;;.
What are the key properties of dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride?
dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride has a molecular weight of 890.46 g/mol, XLogP of 18.09, 41 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(trimethyl)azanium;1-hexadecylpyridin-1-ium;hexadecyl(trimethyl)azanium;dihydrochloride is sourced from PubChem (CID 174860642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).