1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate

C16H34N2O7S2 — CID 174593258

IUPAC1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate
SMILESCCCCCCCCCCCCN1C=CN(C)C1.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C16H32N2.H2O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-8(2,3)7-9(4,5)6/h14-15H,3-13,16H2,1-2H3;(H,1,2,3)(H,4,5,6)
InChIKeyWSNPJGAXDJWHLY-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.19
Rot. Bonds13

About 1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate

1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate (PubChem CID 174593258) has the molecular formula C16H34N2O7S2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate.

Molecular Properties

Compound Name1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate
PubChem CID174593258
Molecular FormulaC16H34N2O7S2
Molecular Weight430.59 g/mol
Exact Mass430.18
IUPAC Name1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate
SMILESCCCCCCCCCCCCN1C=CN(C)C1.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C16H32N2.H2O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-8(2,3)7-9(4,5)6/h14-15H,3-13,16H2,1-2H3;(H,1,2,3)(H,4,5,6)
InChIKeyWSNPJGAXDJWHLY-UHFFFAOYSA-N
XLogP3.19
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
CID 175946209
1-hexyl-3-methyl-2H-imidazole
CID 18513318
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
1-methyl-3-octadecyl-2H-imidazole;hydrochloride
CID 173017387
1-methyl-3-tridecyl-2H-imidazole;hydrochloride
CID 175556841
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
1-butyl-3-methyl-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate
CID 175297657
fluoromethane;1-hexyl-3-methyl-2H-imidazole
CID 174715359
1-decyl-3-methyl-2H-imidazole;N-fluorosulfamoyl fluoride
CID 175445471

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate?
The IUPAC name of 1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate (CID 174593258) is 1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate.
What is the SMILES notation for 1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate?
The canonical SMILES for 1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate is CCCCCCCCCCCCN1C=CN(C)C1.O=S(=O)(O)OS(=O)(=O)O.
What is the InChIKey of 1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate?
The InChIKey is WSNPJGAXDJWHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2.H2O7S2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;1-8(2,3)7-9(4,5)6/h14-15H,3-13,16H2,1-2H3;(H,1,2,3)(H,4,5,6).
What are the key properties of 1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate?
1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate has a molecular weight of 430.59 g/mol, XLogP of 3.19, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-methyl-2H-imidazole;sulfo hydrogen sulfate is sourced from PubChem (CID 174593258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).