5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane

C64H117N10O2S2+ — CID 161360352

IUPAC5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane
SMILESCC(C)(C)C=O.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cncs1.CCOC(C)C(C)(C)C.Cc1c(C(C)(C)C)cnn1C.Cc1ncc(C(C)(C)C)n1C.Cc1nn(C)c(C)c1C(C)(C)C.Cc1scc(C(C)(C)C)[n+]1C
InChIInChI=1S/C10H18N2.2C9H16N2.C9H16NS.C8H18O.C7H12N2.C7H11NS.C5H10O/c1-7-9(10(3,4)5)8(2)12(6)11-7;1-7-10-6-8(11(7)5)9(2,3)4;1-7-8(9(2,3)4)6-10-11(7)5;1-7-10(5)8(6-11-7)9(2,3)4;1-6-9-7(2)8(3,4)5;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-5(2,3)4-6/h1-6H3;3*6H,1-5H3;7H,6H2,1-5H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;4H,1-3H3/q;;;+1;;;;
InChIKeyVHLYRHPSPYBCPW-UHFFFAOYSA-N
MW1122.84 g/mol
LogP16.40
Rot. Bonds2

About 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane

5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane (PubChem CID 161360352) has the molecular formula C64H117N10O2S2+ and a molecular weight of 1122.84 g/mol. Its IUPAC name is 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane.

Molecular Properties

Compound Name5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane
PubChem CID161360352
Molecular FormulaC64H117N10O2S2+
Molecular Weight1122.84 g/mol
Exact Mass1121.88
IUPAC Name5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane
SMILESCC(C)(C)C=O.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cncs1.CCOC(C)C(C)(C)C.Cc1c(C(C)(C)C)cnn1C.Cc1ncc(C(C)(C)C)n1C.Cc1nn(C)c(C)c1C(C)(C)C.Cc1scc(C(C)(C)C)[n+]1C
InChIInChI=1S/C10H18N2.2C9H16N2.C9H16NS.C8H18O.C7H12N2.C7H11NS.C5H10O/c1-7-9(10(3,4)5)8(2)12(6)11-7;1-7-10-6-8(11(7)5)9(2,3)4;1-7-8(9(2,3)4)6-10-11(7)5;1-7-10(5)8(6-11-7)9(2,3)4;1-6-9-7(2)8(3,4)5;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-5(2,3)4-6/h1-6H3;3*6H,1-5H3;7H,6H2,1-5H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;4H,1-3H3/q;;;+1;;;;
InChIKeyVHLYRHPSPYBCPW-UHFFFAOYSA-N
XLogP16.40
TPSA125.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.84
LogP ≤ 516.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane?
The IUPAC name of 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane (CID 161360352) is 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane.
What is the SMILES notation for 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane?
The canonical SMILES for 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane is CC(C)(C)C=O.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cncs1.CCOC(C)C(C)(C)C.Cc1c(C(C)(C)C)cnn1C.Cc1ncc(C(C)(C)C)n1C.Cc1nn(C)c(C)c1C(C)(C)C.Cc1scc(C(C)(C)C)[n+]1C.
What is the InChIKey of 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane?
The InChIKey is VHLYRHPSPYBCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.2C9H16N2.C9H16NS.C8H18O.C7H12N2.C7H11NS.C5H10O/c1-7-9(10(3,4)5)8(2)12(6)11-7;1-7-10-6-8(11(7)5)9(2,3)4;1-7-8(9(2,3)4)6-10-11(7)5;1-7-10(5)8(6-11-7)9(2,3)4;1-6-9-7(2)8(3,4)5;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-5(2,3)4-6/h1-6H3;3*6H,1-5H3;7H,6H2,1-5H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;4H,1-3H3/q;;;+1;;;;.
What are the key properties of 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane?
5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane has a molecular weight of 1122.84 g/mol, XLogP of 16.40, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;4-tert-butyl-2,3-dimethyl-1,3-thiazol-3-ium;5-tert-butyl-1H-pyrazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;2,2-dimethylpropanal;3-ethoxy-2,2-dimethylbutane is sourced from PubChem (CID 161360352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).