hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride

C22H47Cl2N3 — CID 67115141

IUPAChexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride
SMILESC1=C[NH2+]C=N1.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C19H42N.C3H4N2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-5-3-4-1;;/h5-19H2,1-4H3;1-3H,(H,4,5);2*1H/q+1;;;/p-1
InChIKeyLNGBIUPIYIIFIE-UHFFFAOYSA-M
MW424.55 g/mol
LogP-0.76
Rot. Bonds15

About hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride

hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride (PubChem CID 67115141) has the molecular formula C22H47Cl2N3 and a molecular weight of 424.55 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride.

Molecular Properties

Compound Namehexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride
PubChem CID67115141
Molecular FormulaC22H47Cl2N3
Molecular Weight424.55 g/mol
Exact Mass423.31
IUPAC Namehexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride
SMILESC1=C[NH2+]C=N1.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-]
InChIInChI=1S/C19H42N.C3H4N2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-5-3-4-1;;/h5-19H2,1-4H3;1-3H,(H,4,5);2*1H/q+1;;;/p-1
InChIKeyLNGBIUPIYIIFIE-UHFFFAOYSA-M
XLogP-0.76
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-Hexadecyl-1-methylimidazol-1-ium
CID 9946027
1-dodecyl-1H-imidazol-1-ium chloride
CID 11737372
1-octyl-1H-imidazol-1-ium chloride
CID 15801194
1-decyl-1H-imidazol-1-ium
CID 17841393
1-Methyl-1-tetradecylimidazol-1-ium chloride
CID 19779980
1-Methyl-1-tetradecylimidazol-1-ium
CID 19779981
1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride
CID 19880251
1-decyl-1H-imidazol-1-ium bromide
CID 23075134
1-hexadecyl-1H-imidazol-1-ium bromide
CID 66717879
1-octyl-1H-imidazol-1-ium iodide
CID 66863776
1-methyl-2-tetradecyl-1H-imidazol-1-ium chloride
CID 68115153
2-methyl-1-tetradecyl-1H-imidazol-1-ium chloride
CID 68449352

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride?
The IUPAC name of hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride (CID 67115141) is hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride.
What is the SMILES notation for hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride?
The canonical SMILES for hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride is C1=C[NH2+]C=N1.CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].[Cl-].
What is the InChIKey of hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride?
The InChIKey is LNGBIUPIYIIFIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42N.C3H4N2.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-2-5-3-4-1;;/h5-19H2,1-4H3;1-3H,(H,4,5);2*1H/q+1;;;/p-1.
What are the key properties of hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride?
hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride has a molecular weight of 424.55 g/mol, XLogP of -0.76, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trimethyl)azanium;1H-imidazol-1-ium;dichloride is sourced from PubChem (CID 67115141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).