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

C26H52N2O5S — CID 6437423

IUPAC2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC1=NCC[N+]1(CC)CCO.CCOS(=O)(=O)[O-]
InChIInChI=1S/C24H47N2O.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25-20-21-26(24,4-2)22-23-27;1-2-6-7(3,4)5/h11-12,27H,3-10,13-23H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1/b12-11-;
InChIKeyJPBSKTZADDYQLF-AFEZEDKISA-M
MW504.78 g/mol
LogP5.75
Rot. Bonds20

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

2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate (PubChem CID 6437423) has the molecular formula C26H52N2O5S and a molecular weight of 504.78 g/mol. Its IUPAC name is 2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate.

Molecular Properties

Compound Name2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate
PubChem CID6437423
Molecular FormulaC26H52N2O5S
Molecular Weight504.78 g/mol
Exact Mass504.36
IUPAC Name2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC1=NCC[N+]1(CC)CCO.CCOS(=O)(=O)[O-]
InChIInChI=1S/C24H47N2O.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25-20-21-26(24,4-2)22-23-27;1-2-6-7(3,4)5/h11-12,27H,3-10,13-23H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1/b12-11-;
InChIKeyJPBSKTZADDYQLF-AFEZEDKISA-M
XLogP5.75
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate?
The IUPAC name of 2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate (CID 6437423) is 2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate.
What is the SMILES notation for 2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate?
The canonical SMILES for 2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate is CCCCCCCC/C=C\CCCCCCCC1=NCC[N+]1(CC)CCO.CCOS(=O)(=O)[O-].
What is the InChIKey of 2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate?
The InChIKey is JPBSKTZADDYQLF-AFEZEDKISA-M. The full InChI is InChI=1S/C24H47N2O.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25-20-21-26(24,4-2)22-23-27;1-2-6-7(3,4)5/h11-12,27H,3-10,13-23H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1/b12-11-;.
What are the key properties of 2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate?
2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate has a molecular weight of 504.78 g/mol, XLogP of 5.75, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-2-[(Z)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol;ethyl sulfate is sourced from PubChem (CID 6437423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).