hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride

C23H46ClN3O — CID 21144688

IUPAChexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(CCO)Cc1cnc[nH]1.[Cl-]
InChIInChI=1S/C23H46N3O.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(2,18-19-27)21-23-20-24-22-25-23;/h20,22,27H,3-19,21H2,1-2H3,(H,24,25);1H/q+1;/p-1
InChIKeyMXQQSGPXGZJFFC-UHFFFAOYSA-M
MW416.09 g/mol
LogP2.83
Rot. Bonds19

About hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride

hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride (PubChem CID 21144688) has the molecular formula C23H46ClN3O and a molecular weight of 416.09 g/mol. Its IUPAC name is hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride.

Molecular Properties

Compound Namehexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride
PubChem CID21144688
Molecular FormulaC23H46ClN3O
Molecular Weight416.09 g/mol
Exact Mass415.33
IUPAC Namehexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(CCO)Cc1cnc[nH]1.[Cl-]
InChIInChI=1S/C23H46N3O.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(2,18-19-27)21-23-20-24-22-25-23;/h20,22,27H,3-19,21H2,1-2H3,(H,24,25);1H/q+1;/p-1
InChIKeyMXQQSGPXGZJFFC-UHFFFAOYSA-M
XLogP2.83
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.09
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[2-hydroxyethyl(1H-imidazol-5-ylmethyl)amino]ethanol
CID 119041987
N-butyl-N-(1H-imidazol-4-ylmethyl)cycloheptanamine
CID 131928643
N-((1H-Imidazol-5-yl)methyl)-N,N-dimethylhexadecan-1-aminium chloride hydrochloride
CID 21144687
1,1,1-trifluoro-3-(1H-imidazol-5-ylmethylamino)propan-2-ol;hydrochloride
CID 115607378
1,1,1-trifluoro-3-[1H-imidazol-5-ylmethyl(methyl)amino]propan-2-ol
CID 121519413
rac-(3R,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-fluoropyrrolidin-3-ol
CID 131943293
3-hexadecyl-5-methyl-1H-imidazol-3-ium chloride
CID 14157055
3-hexadecyl-5-methyl-1H-imidazol-3-ium
CID 14157056
3-hexadecyl-4-methyl-1H-imidazol-3-ium chloride
CID 14209305
3-hexadecyl-4-methyl-1H-imidazol-3-ium
CID 14209306
(2-hexyl-1H-imidazol-5-yl)methanol
CID 15088601
2-Heptyl-5-(hydroxymethyl)imidazole
CID 19815382

Frequently Asked Questions

What is the IUPAC name of hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride?
The IUPAC name of hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride (CID 21144688) is hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride.
What is the SMILES notation for hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride?
The canonical SMILES for hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride is CCCCCCCCCCCCCCCC[N+](C)(CCO)Cc1cnc[nH]1.[Cl-].
What is the InChIKey of hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride?
The InChIKey is MXQQSGPXGZJFFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H46N3O.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(2,18-19-27)21-23-20-24-22-25-23;/h20,22,27H,3-19,21H2,1-2H3,(H,24,25);1H/q+1;/p-1.
What are the key properties of hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride?
hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride has a molecular weight of 416.09 g/mol, XLogP of 2.83, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-(2-hydroxyethyl)-(1H-imidazol-5-ylmethyl)-methylazanium chloride is sourced from PubChem (CID 21144688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).