2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate

C21H42N2O4S — CID 87763013

IUPAC2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCC(C)C1=NCCN1CCOS(=O)(=O)O
InChIInChI=1S/C21H42N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2)21-22-16-17-23(21)18-19-27-28(24,25)26/h20H,3-19H2,1-2H3,(H,24,25,26)
InChIKeyBDHSWGIIJMDEPD-UHFFFAOYSA-N
MW418.64 g/mol
LogP5.25
Rot. Bonds18

About 2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate

2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate (PubChem CID 87763013) has the molecular formula C21H42N2O4S and a molecular weight of 418.64 g/mol. Its IUPAC name is 2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate
PubChem CID87763013
Molecular FormulaC21H42N2O4S
Molecular Weight418.64 g/mol
Exact Mass418.29
IUPAC Name2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate
SMILESCCCCCCCCCCCCCCC(C)C1=NCCN1CCOS(=O)(=O)O
InChIInChI=1S/C21H42N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2)21-22-16-17-23(21)18-19-27-28(24,25)26/h20H,3-19H2,1-2H3,(H,24,25,26)
InChIKeyBDHSWGIIJMDEPD-UHFFFAOYSA-N
XLogP5.25
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-[(Z)-octadec-9-en-2-yl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 70199879
4-aminododecyl hydrogen sulfate
CID 160778086
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;heptane
CID 175360663
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
tridecyl hydrogen sulfate;hydrate
CID 88668618
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
azane;N,N-dimethylmethanamine;octyl hydrogen sulfate
CID 174666846

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate?
The IUPAC name of 2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate (CID 87763013) is 2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate.
What is the SMILES notation for 2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate?
The canonical SMILES for 2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate is CCCCCCCCCCCCCCC(C)C1=NCCN1CCOS(=O)(=O)O.
What is the InChIKey of 2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate?
The InChIKey is BDHSWGIIJMDEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2)21-22-16-17-23(21)18-19-27-28(24,25)26/h20H,3-19H2,1-2H3,(H,24,25,26).
What are the key properties of 2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate?
2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate has a molecular weight of 418.64 g/mol, XLogP of 5.25, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexadecan-2-yl-4,5-dihydroimidazol-1-yl)ethyl hydrogen sulfate is sourced from PubChem (CID 87763013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).