1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole

C35H70N2S — CID 139774139

IUPAC1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole
SMILESCCCCCCCCCCCCCCCCSCCN1CCN=C1CCCCCCCCCCCCCC
InChIInChI=1S/C35H70N2S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-33-38-34-32-37-31-30-36-35(37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyVOWMICBCUSZTBB-UHFFFAOYSA-N
MW551.03 g/mol
LogP12.01
Rot. Bonds31

About 1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole

1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole (PubChem CID 139774139) has the molecular formula C35H70N2S and a molecular weight of 551.03 g/mol. Its IUPAC name is 1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole.

Molecular Properties

Compound Name1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole
PubChem CID139774139
Molecular FormulaC35H70N2S
Molecular Weight551.03 g/mol
Exact Mass550.53
IUPAC Name1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole
SMILESCCCCCCCCCCCCCCCCSCCN1CCN=C1CCCCCCCCCCCCCC
InChIInChI=1S/C35H70N2S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-33-38-34-32-37-31-30-36-35(37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyVOWMICBCUSZTBB-UHFFFAOYSA-N
XLogP12.01
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.03
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-prop-2-enylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole
CID 139774138
1-pentyl-2-undecyl-4,5-dihydroimidazole
CID 67928425
2-(2-docosyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67140518
ethanol;2-(2-heptadecyl-4,5-dihydroimidazol-1-yl)ethanol
CID 158671442
2-(2-octadecyl-4,5-dihydroimidazol-1-yl)ethanol;hydrobromide
CID 122612770
CID 90309566
CID 90309566
(2-pentyl-4,5-dihydroimidazol-1-yl)methanamine
CID 69018271
N'-[2-(2-undecyl-4,5-dihydroimidazol-1-yl)ethyl]ethane-1,2-diamine
CID 3016399
2-[2-[(E)-heptadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanamine
CID 101323520
2-[2-[(E)-octadec-10-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327799
2-[2-[(E)-tridec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327593
2-[2-[(E)-octadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327795

Frequently Asked Questions

What is the IUPAC name of 1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole?
The IUPAC name of 1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole (CID 139774139) is 1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole.
What is the SMILES notation for 1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole?
The canonical SMILES for 1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole is CCCCCCCCCCCCCCCCSCCN1CCN=C1CCCCCCCCCCCCCC.
What is the InChIKey of 1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole?
The InChIKey is VOWMICBCUSZTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70N2S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-33-38-34-32-37-31-30-36-35(37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-34H2,1-2H3.
What are the key properties of 1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole?
1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole has a molecular weight of 551.03 g/mol, XLogP of 12.01, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexadecylsulfanylethyl)-2-tetradecyl-4,5-dihydroimidazole is sourced from PubChem (CID 139774139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).