2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate

C24H48N2O5S — CID 6437205

IUPAC2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate
SMILESCCCCCCCC/C=C/CCCCCCCC1=[N+](CCO)CCN1CC.O=S(=O)([O-])O
InChIInChI=1S/C24H47N2O.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25(4-2)20-21-26(24)22-23-27;1-5(2,3)4/h11-12,27H,3-10,13-23H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1/b12-11+;
InChIKeyJVYWDOWGIMOYPD-CALJPSDSSA-M
MW476.72 g/mol
LogP4.77
Rot. Bonds18

About 2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate

2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate (PubChem CID 6437205) has the molecular formula C24H48N2O5S and a molecular weight of 476.72 g/mol. Its IUPAC name is 2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate.

Molecular Properties

Compound Name2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate
PubChem CID6437205
Molecular FormulaC24H48N2O5S
Molecular Weight476.72 g/mol
Exact Mass476.33
IUPAC Name2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate
SMILESCCCCCCCC/C=C/CCCCCCCC1=[N+](CCO)CCN1CC.O=S(=O)([O-])O
InChIInChI=1S/C24H47N2O.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25(4-2)20-21-26(24)22-23-27;1-5(2,3)4/h11-12,27H,3-10,13-23H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1/b12-11+;
InChIKeyJVYWDOWGIMOYPD-CALJPSDSSA-M
XLogP4.77
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.72
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate?
The IUPAC name of 2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate (CID 6437205) is 2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate.
What is the SMILES notation for 2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate?
The canonical SMILES for 2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate is CCCCCCCC/C=C/CCCCCCCC1=[N+](CCO)CCN1CC.O=S(=O)([O-])O.
What is the InChIKey of 2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate?
The InChIKey is JVYWDOWGIMOYPD-CALJPSDSSA-M. The full InChI is InChI=1S/C24H47N2O.H2O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25(4-2)20-21-26(24)22-23-27;1-5(2,3)4/h11-12,27H,3-10,13-23H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1/b12-11+;.
What are the key properties of 2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate?
2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate has a molecular weight of 476.72 g/mol, XLogP of 4.77, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;hydrogen sulfate is sourced from PubChem (CID 6437205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).