diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol

C26H52N2O5S — CID 6437562

IUPACdiethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCCN1CCO.CCOS(=O)(=O)OCC
InChIInChI=1S/C22H42N2O.C4H10O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25;1-3-7-9(5,6)8-4-2/h9-10,25H,2-8,11-21H2,1H3;3-4H2,1-2H3/b10-9+;
InChIKeyVZRKETAUDBGCTG-RRABGKBLSA-N
MW504.78 g/mol
LogP6.03
Rot. Bonds21

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

diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol (PubChem CID 6437562) has the molecular formula C26H52N2O5S and a molecular weight of 504.78 g/mol. Its IUPAC name is diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol.

Molecular Properties

Compound Namediethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol
PubChem CID6437562
Molecular FormulaC26H52N2O5S
Molecular Weight504.78 g/mol
Exact Mass504.36
IUPAC Namediethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCC1=NCCN1CCO.CCOS(=O)(=O)OCC
InChIInChI=1S/C22H42N2O.C4H10O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25;1-3-7-9(5,6)8-4-2/h9-10,25H,2-8,11-21H2,1H3;3-4H2,1-2H3/b10-9+;
InChIKeyVZRKETAUDBGCTG-RRABGKBLSA-N
XLogP6.03
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.78
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol 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

1H-Imidazole-1-ethanol, 2-(8-heptadecenyl)-4,5-dihydro-
CID 7233
2-(8-Heptadecenyl)-2-imidazoline-1-ethanol
CID 5367893
Oleyl hydroxyethyl imidazoline
CID 5358159
1H-Imidazolium, 1-ethyl-2-(8-heptadecen-1-yl)-4,5-dihydro-3-(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 6437205
1H-Imidazole-1-ethanol, 2-(heptadecen-1-yl)-4,5-dihydro-
CID 101327760
1H-Imidazole-1-ethanol, 2-(8Z)-8-heptadecen-1-yl-4,5-dihydro-, hydrochloride (1:1)
CID 6435885
Poly(oxy-1,2-ethanediyl), alpha,alpha'-(((2-(4,5-dihydro-2-(8-heptadecen-1-yl)-1H-imidazol-1-yl)ethyl)imino)di-2,1-ethanediyl)bis(omega-hydroxy-
CID 6441742
1H-Imidazole-1-ethanol, 2-(8-heptadecen-1-yl)-4,5-dihydro-, acetate (1:1)
CID 6436930
1H-Imidazolium, 1-ethyl-2-(heptadecen-1-yl)-4,5-dihydro-3-(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 6437487
1h-imidazolium, 1-ethyl-2-(8-heptadecenyl)-4,5-dihydro-3-(2-hydroxyethyl)-, ethyl sulfate (salt)
CID 109623
2-(8-Heptadecen-1-yl)-4,5-dihydro-1,3-bis(2-hydroxyethyl)-1H-imidazolium chloride (1:1)
CID 105783
2-Oleyl-2-imidazoline-1-ethanol
CID 6435853

Frequently Asked Questions

What is the IUPAC name of diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol?
The IUPAC name of diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol (CID 6437562) is diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol.
What is the SMILES notation for diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol?
The canonical SMILES for diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol is CCCCCCCC/C=C/CCCCCCCC1=NCCN1CCO.CCOS(=O)(=O)OCC.
What is the InChIKey of diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol?
The InChIKey is VZRKETAUDBGCTG-RRABGKBLSA-N. The full InChI is InChI=1S/C22H42N2O.C4H10O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25;1-3-7-9(5,6)8-4-2/h9-10,25H,2-8,11-21H2,1H3;3-4H2,1-2H3/b10-9+;.
What are the key properties of diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol?
diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol has a molecular weight of 504.78 g/mol, XLogP of 6.03, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl sulfate;2-[2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-yl]ethanol is sourced from PubChem (CID 6437562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).