2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate

C51H66F6N8O8Si2+2 — CID 158996038

IUPAC2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate
SMILESCC(C)(COc1ccc(-c2ccc(-c3[nH]c(C(F)(F)F)c[n+]3COCC[Si](C)(C)C)nn2)cc1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3[nH]c(C(F)(F)F)c[n+]3COCC[Si](C)(C)C)nn2)cc1
InChIInChI=1S/C26H33F3N4O4Si.C25H31F3N4O4Si/c1-25(2,24(34)35-3)16-37-19-9-7-18(8-10-19)20-11-12-21(32-31-20)23-30-22(26(27,28)29)15-33(23)17-36-13-14-38(4,5)6;1-24(2,23(33)34)15-36-18-8-6-17(7-9-18)19-10-11-20(31-30-19)22-29-21(25(26,27)28)14-32(22)16-35-12-13-37(3,4)5/h7-12,15H,13-14,16-17H2,1-6H3;6-11,14H,12-13,15-16H2,1-5H3,(H,33,34)/p+2
InChIKeyWPVPBASBSSBHGE-UHFFFAOYSA-P
MW1089.30 g/mol
LogP10.58
Rot. Bonds22

About 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate

2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate (PubChem CID 158996038) has the molecular formula C51H66F6N8O8Si2+2 and a molecular weight of 1089.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate
PubChem CID158996038
Molecular FormulaC51H66F6N8O8Si2+2
Molecular Weight1089.30 g/mol
Exact Mass1088.44
IUPAC Name2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate
SMILESCC(C)(COc1ccc(-c2ccc(-c3[nH]c(C(F)(F)F)c[n+]3COCC[Si](C)(C)C)nn2)cc1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3[nH]c(C(F)(F)F)c[n+]3COCC[Si](C)(C)C)nn2)cc1
InChIInChI=1S/C26H33F3N4O4Si.C25H31F3N4O4Si/c1-25(2,24(34)35-3)16-37-19-9-7-18(8-10-19)20-11-12-21(32-31-20)23-30-22(26(27,28)29)15-33(23)17-36-13-14-38(4,5)6;1-24(2,23(33)34)15-36-18-8-6-17(7-9-18)19-10-11-20(31-30-19)22-29-21(25(26,27)28)14-32(22)16-35-12-13-37(3,4)5/h7-12,15H,13-14,16-17H2,1-6H3;6-11,14H,12-13,15-16H2,1-5H3,(H,33,34)/p+2
InChIKeyWPVPBASBSSBHGE-UHFFFAOYSA-P
XLogP10.58
TPSA191.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.30
LogP ≤ 510.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate with MolForge

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Related Compounds

1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 123872514
2,2-dimethyl-3-[4-[4-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
CID 57410856
methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
CID 123872148
2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane
CID 123746915
2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]cyclohexyl]oxypropanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]cyclohexyl]oxypropanoic acid;methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]cyclohexyl]oxypropanoate
CID 159787879
methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate
CID 67972913
methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
CID 118030517
2-[[2-(6-bromo-3-pyridinyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 3-[4-[5-(5-cyano-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate;methyl 2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propanoate;methyl 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;methyl 2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
CID 161007384
benzyl 3-[3-methoxy-4-[5-[4-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
CID 67973036
methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate
CID 123283965
2-[[2-[6-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-pyridinyl]-4-(phenylmethoxymethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[4-[5-[4-(phenylmethoxymethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate;methyl 3-hydroxy-2,2-dimethylpropanoate;4-[5-[4-(phenylmethoxymethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol
CID 157269970
2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid
CID 134524849

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate?
The IUPAC name of 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate (CID 158996038) is 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate.
What is the SMILES notation for 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate?
The canonical SMILES for 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate is CC(C)(COc1ccc(-c2ccc(-c3[nH]c(C(F)(F)F)c[n+]3COCC[Si](C)(C)C)nn2)cc1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3[nH]c(C(F)(F)F)c[n+]3COCC[Si](C)(C)C)nn2)cc1.
What is the InChIKey of 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate?
The InChIKey is WPVPBASBSSBHGE-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H33F3N4O4Si.C25H31F3N4O4Si/c1-25(2,24(34)35-3)16-37-19-9-7-18(8-10-19)20-11-12-21(32-31-20)23-30-22(26(27,28)29)15-33(23)17-36-13-14-38(4,5)6;1-24(2,23(33)34)15-36-18-8-6-17(7-9-18)19-10-11-20(31-30-19)22-29-21(25(26,27)28)14-32(22)16-35-12-13-37(3,4)5/h7-12,15H,13-14,16-17H2,1-6H3;6-11,14H,12-13,15-16H2,1-5H3,(H,33,34)/p+2.
What are the key properties of 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate?
2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate has a molecular weight of 1089.30 g/mol, XLogP of 10.58, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate is sourced from PubChem (CID 158996038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).