3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate

C20H42N2O5S — CID 88520070

IUPAC3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate
SMILESCCCCCCCCCCCCC(C(C)O)[N+]1=CNCC1.CCOS(=O)(=O)[O-]
InChIInChI=1S/C18H36N2O.C2H6O4S/c1-3-4-5-6-7-8-9-10-11-12-13-18(17(2)21)20-15-14-19-16-20;1-2-6-7(3,4)5/h16-18,21H,3-15H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyOPUIONPBUUYIKX-UHFFFAOYSA-N
MW422.63 g/mol
LogP3.17
Rot. Bonds15

About 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate

3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate (PubChem CID 88520070) has the molecular formula C20H42N2O5S and a molecular weight of 422.63 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate
PubChem CID88520070
Molecular FormulaC20H42N2O5S
Molecular Weight422.63 g/mol
Exact Mass422.28
IUPAC Name3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate
SMILESCCCCCCCCCCCCC(C(C)O)[N+]1=CNCC1.CCOS(=O)(=O)[O-]
InChIInChI=1S/C18H36N2O.C2H6O4S/c1-3-4-5-6-7-8-9-10-11-12-13-18(17(2)21)20-15-14-19-16-20;1-2-6-7(3,4)5/h16-18,21H,3-15H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyOPUIONPBUUYIKX-UHFFFAOYSA-N
XLogP3.17
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.63
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

ethyl sulfate;hexadecan-2-ylazanium
CID 18691740
ethyl sulfate;tetramethylphosphanium
CID 161050866
ethyl sulfate;1-(3-ethyl-2-undecylimidazolidin-1-ium-1-yl)ethanol
CID 88520074
sodium 1,1-dihydroxytridecan-2-yl sulfate
CID 177313755
dodecan-2-amine;ethyl hydrogen sulfate
CID 173229278
3-methyldecyl sulfate
CID 24796516
ethyl-[3-(2-hydroxyhexadecanoylamino)propyl]-dimethylazanium;ethyl sulfate
CID 139032977
sodium 4-methyldodecyl sulfate
CID 58340697
calcium bis(2-nonadecyldocosyl sulfate)
CID 101289329
calcium bis(2-heptylundecyl sulfate)
CID 101287309
calcium bis(2-decylhexadecyl sulfate)
CID 101287491
sodium 2-hexadecyldocosyl sulfate
CID 101289268

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate (CID 88520070) is 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate is CCCCCCCCCCCCC(C(C)O)[N+]1=CNCC1.CCOS(=O)(=O)[O-].
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate?
The InChIKey is OPUIONPBUUYIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O.C2H6O4S/c1-3-4-5-6-7-8-9-10-11-12-13-18(17(2)21)20-15-14-19-16-20;1-2-6-7(3,4)5/h16-18,21H,3-15H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate?
3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate has a molecular weight of 422.63 g/mol, XLogP of 3.17, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-3-ium-3-yl)pentadecan-2-ol;ethyl sulfate is sourced from PubChem (CID 88520070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).