[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate

C38H57N2O9+ — CID 138965309

IUPAC[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1cc(C)c(-n2cc[n+](C3OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C3OC(=O)C(C)(C)C)c2)c(C)c1
InChIInChI=1S/C38H57N2O9/c1-22-18-23(2)26(24(3)19-22)39-16-17-40(21-39)30-29(49-34(44)38(13,14)15)28(48-33(43)37(10,11)12)27(47-32(42)36(7,8)9)25(46-30)20-45-31(41)35(4,5)6/h16-19,21,25,27-30H,20H2,1-15H3/q+1
InChIKeyWIFDNXHLWLLARE-UHFFFAOYSA-N
MW685.88 g/mol
LogP6.05
Rot. Bonds7

About [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate

[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 138965309) has the molecular formula C38H57N2O9+ and a molecular weight of 685.88 g/mol. Its IUPAC name is [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID138965309
Molecular FormulaC38H57N2O9+
Molecular Weight685.88 g/mol
Exact Mass685.41
IUPAC Name[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1cc(C)c(-n2cc[n+](C3OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C3OC(=O)C(C)(C)C)c2)c(C)c1
InChIInChI=1S/C38H57N2O9/c1-22-18-23(2)26(24(3)19-22)39-16-17-40(21-39)30-29(49-34(44)38(13,14)15)28(48-33(43)37(10,11)12)27(47-32(42)36(7,8)9)25(46-30)20-45-31(41)35(4,5)6/h16-19,21,25,27-30H,20H2,1-15H3/q+1
InChIKeyWIFDNXHLWLLARE-UHFFFAOYSA-N
XLogP6.05
TPSA123.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.88
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 138965309) is [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate is Cc1cc(C)c(-n2cc[n+](C3OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C3OC(=O)C(C)(C)C)c2)c(C)c1.
What is the InChIKey of [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WIFDNXHLWLLARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N2O9/c1-22-18-23(2)26(24(3)19-22)39-16-17-40(21-39)30-29(49-34(44)38(13,14)15)28(48-33(43)37(10,11)12)27(47-32(42)36(7,8)9)25(46-30)20-45-31(41)35(4,5)6/h16-19,21,25,27-30H,20H2,1-15H3/q+1.
What are the key properties of [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 685.88 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 138965309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).