1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid

C21H44N2O3S — CID 174775382

IUPAC1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCN1C=CN(C)C1.CS(=O)(=O)O
InChIInChI=1S/C20H40N2.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;1-5(2,3)4/h18-19H,3-17,20H2,1-2H3;1H3,(H,2,3,4)
InChIKeyFEIVOTAKULUZJW-UHFFFAOYSA-N
MW404.66 g/mol
LogP5.65
Rot. Bonds15

About 1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid

1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid (PubChem CID 174775382) has the molecular formula C21H44N2O3S and a molecular weight of 404.66 g/mol. Its IUPAC name is 1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid.

Molecular Properties

Compound Name1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
PubChem CID174775382
Molecular FormulaC21H44N2O3S
Molecular Weight404.66 g/mol
Exact Mass404.31
IUPAC Name1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCN1C=CN(C)C1.CS(=O)(=O)O
InChIInChI=1S/C20H40N2.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;1-5(2,3)4/h18-19H,3-17,20H2,1-2H3;1H3,(H,2,3,4)
InChIKeyFEIVOTAKULUZJW-UHFFFAOYSA-N
XLogP5.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
CID 175946209
1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate
CID 174593258
1-hexyl-3-methyl-2H-imidazole
CID 18513318
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
1-decyl-3-methyl-2H-imidazole;N-fluorosulfamoyl fluoride
CID 175445471
1-dodecyl-3-methyl-2H-imidazole;N-fluorosulfamoyl fluoride
CID 175445474
1-methyl-3-tridecyl-2H-imidazole;hydrochloride
CID 175556841
1-methyl-3-octadecyl-2H-imidazole;hydrochloride
CID 173017387
1-decyl-3-methyl-2H-imidazole;hydrofluoride
CID 174870192
1-methyl-3-octyl-2H-imidazole;hydrate
CID 172807129
1-hexyl-3-methyl-2H-imidazole acetate
CID 162278554
fluoromethane;1-hexyl-3-methyl-2H-imidazole
CID 174715359

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid?
The IUPAC name of 1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid (CID 174775382) is 1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid.
What is the SMILES notation for 1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid?
The canonical SMILES for 1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid is CCCCCCCCCCCCCCCCN1C=CN(C)C1.CS(=O)(=O)O.
What is the InChIKey of 1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid?
The InChIKey is FEIVOTAKULUZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2.CH4O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;1-5(2,3)4/h18-19H,3-17,20H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid?
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid has a molecular weight of 404.66 g/mol, XLogP of 5.65, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid is sourced from PubChem (CID 174775382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).