1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate

C22H34N4O4 — CID 175754956

IUPAC1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate
SMILESCCCCCC(OC(=O)Cc1nc(CC)[nH]c1C)OC(=O)Cc1nc(CC)[nH]c1C
InChIInChI=1S/C22H34N4O4/c1-6-9-10-11-22(29-20(27)12-16-14(4)23-18(7-2)25-16)30-21(28)13-17-15(5)24-19(8-3)26-17/h22H,6-13H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyOMSAJEWUENRKGF-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.65
Rot. Bonds12

About 1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate

1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate (PubChem CID 175754956) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate.

Molecular Properties

Compound Name1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate
PubChem CID175754956
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Name1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate
SMILESCCCCCC(OC(=O)Cc1nc(CC)[nH]c1C)OC(=O)Cc1nc(CC)[nH]c1C
InChIInChI=1S/C22H34N4O4/c1-6-9-10-11-22(29-20(27)12-16-14(4)23-18(7-2)25-16)30-21(28)13-17-15(5)24-19(8-3)26-17/h22H,6-13H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyOMSAJEWUENRKGF-UHFFFAOYSA-N
XLogP3.65
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-propanoyloxyoctadecyl propanoate
CID 154386000
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
3-(2-ethyl-5-methyl-1H-imidazol-4-yl)propan-1-ol
CID 55265936
1-acetyloxytetradecyl acetate
CID 88785738
1-acetyloxydecyl heptanoate
CID 87914473
1-decanoyloxybutyl decanoate
CID 141030652
methyl 2-[4-(aminomethyl)-5-methyl-1H-imidazol-2-yl]acetate
CID 115016426

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate?
The IUPAC name of 1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate (CID 175754956) is 1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate.
What is the SMILES notation for 1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate?
The canonical SMILES for 1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate is CCCCCC(OC(=O)Cc1nc(CC)[nH]c1C)OC(=O)Cc1nc(CC)[nH]c1C.
What is the InChIKey of 1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate?
The InChIKey is OMSAJEWUENRKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-6-9-10-11-22(29-20(27)12-16-14(4)23-18(7-2)25-16)30-21(28)13-17-15(5)24-19(8-3)26-17/h22H,6-13H2,1-5H3,(H,23,25)(H,24,26).
What are the key properties of 1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate?
1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate has a molecular weight of 418.54 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetyl]oxyhexyl 2-(2-ethyl-5-methyl-1H-imidazol-4-yl)acetate is sourced from PubChem (CID 175754956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).