bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate

C40H70N4O4S2 — CID 57283846

IUPACbis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate
SMILESCCCCCCCCCCCCC(Cn1ccnc1OC(=O)C(=O)Oc1nccn1CC(CCCCCCCCCCCC)SCC)SCC
InChIInChI=1S/C40H70N4O4S2/c1-5-9-11-13-15-17-19-21-23-25-27-35(49-7-3)33-43-31-29-41-39(43)47-37(45)38(46)48-40-42-30-32-44(40)34-36(50-8-4)28-26-24-22-20-18-16-14-12-10-6-2/h29-32,35-36H,5-28,33-34H2,1-4H3
InChIKeyKXFBDGSYRONJNX-UHFFFAOYSA-N
MW735.16 g/mol
LogP11.46
Rot. Bonds32

About bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate

bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate (PubChem CID 57283846) has the molecular formula C40H70N4O4S2 and a molecular weight of 735.16 g/mol. Its IUPAC name is bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate.

Molecular Properties

Compound Namebis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate
PubChem CID57283846
Molecular FormulaC40H70N4O4S2
Molecular Weight735.16 g/mol
Exact Mass734.48
IUPAC Namebis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate
SMILESCCCCCCCCCCCCC(Cn1ccnc1OC(=O)C(=O)Oc1nccn1CC(CCCCCCCCCCCC)SCC)SCC
InChIInChI=1S/C40H70N4O4S2/c1-5-9-11-13-15-17-19-21-23-25-27-35(49-7-3)33-43-31-29-41-39(43)47-37(45)38(46)48-40-42-30-32-44(40)34-36(50-8-4)28-26-24-22-20-18-16-14-12-10-6-2/h29-32,35-36H,5-28,33-34H2,1-4H3
InChIKeyKXFBDGSYRONJNX-UHFFFAOYSA-N
XLogP11.46
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.16
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis[1-[3-(2,4-dichlorophenyl)-3-hexylsulfanylpropyl]imidazol-2-yl] oxalate
CID 56985865
(1-nonan-2-ylimidazol-2-yl) hydrogen carbonate
CID 175008329
1-ethyl-N-heptan-2-ylimidazol-2-amine
CID 62137318
1-dodecyl-N-methylimidazol-2-amine
CID 57016020
S-triacontan-13-yl propanethioate
CID 57225678
methyl 1-butylimidazole-2-carboxylate
CID 137346516
1-(3-ethoxypropyl)-N-octan-2-ylimidazol-2-amine
CID 106564944
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 114004311
methyl 2-ethyl-4-(2-ethylimidazol-1-yl)but-2-enoate
CID 77101955
N-ethyl-1-(1-propylimidazol-2-yl)nonan-1-amine
CID 115859033
bis(1-decyl-2-methylimidazole);dihydrochloride
CID 173324377
2-methyl-1-octylimidazole;hydrate
CID 174602652

Frequently Asked Questions

What is the IUPAC name of bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate?
The IUPAC name of bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate (CID 57283846) is bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate.
What is the SMILES notation for bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate?
The canonical SMILES for bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate is CCCCCCCCCCCCC(Cn1ccnc1OC(=O)C(=O)Oc1nccn1CC(CCCCCCCCCCCC)SCC)SCC.
What is the InChIKey of bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate?
The InChIKey is KXFBDGSYRONJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70N4O4S2/c1-5-9-11-13-15-17-19-21-23-25-27-35(49-7-3)33-43-31-29-41-39(43)47-37(45)38(46)48-40-42-30-32-44(40)34-36(50-8-4)28-26-24-22-20-18-16-14-12-10-6-2/h29-32,35-36H,5-28,33-34H2,1-4H3.
What are the key properties of bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate?
bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate has a molecular weight of 735.16 g/mol, XLogP of 11.46, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-ethylsulfanyltetradecyl)imidazol-2-yl] oxalate is sourced from PubChem (CID 57283846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).