1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate

C26H34N2O4 — CID 59426583

IUPAC1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate
SMILESCc1ccc(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(O)C(C)OC(O)C(C)[O-])c(C)c1
InChIInChI=1S/C26H34N2O4/c1-15-8-9-22(17(3)12-15)27-10-11-28(23-18(4)13-16(2)14-19(23)5)25(27)24(30)21(7)32-26(31)20(6)29/h8-14,20-21,24,26,30-31H,1-7H3
InChIKeyXMIWZYGULHTCJO-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.80
Rot. Bonds7

About 1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate

1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate (PubChem CID 59426583) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate.

Molecular Properties

Compound Name1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate
PubChem CID59426583
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate
SMILESCc1ccc(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(O)C(C)OC(O)C(C)[O-])c(C)c1
InChIInChI=1S/C26H34N2O4/c1-15-8-9-22(17(3)12-15)27-10-11-28(23-18(4)13-16(2)14-19(23)5)25(27)24(30)21(7)32-26(31)20(6)29/h8-14,20-21,24,26,30-31H,1-7H3
InChIKeyXMIWZYGULHTCJO-UHFFFAOYSA-N
XLogP2.80
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate?
The IUPAC name of 1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate (CID 59426583) is 1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate.
What is the SMILES notation for 1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate?
The canonical SMILES for 1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate is Cc1ccc(-n2cc[n+](-c3c(C)cc(C)cc3C)c2C(O)C(C)OC(O)C(C)[O-])c(C)c1.
What is the InChIKey of 1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate?
The InChIKey is XMIWZYGULHTCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-15-8-9-22(17(3)12-15)27-10-11-28(23-18(4)13-16(2)14-19(23)5)25(27)24(30)21(7)32-26(31)20(6)29/h8-14,20-21,24,26,30-31H,1-7H3.
What are the key properties of 1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate?
1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate has a molecular weight of 438.57 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)imidazol-3-ium-2-yl]-1-hydroxypropan-2-yl]oxy-1-hydroxypropan-2-olate is sourced from PubChem (CID 59426583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).