4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole

C42H68N9O2+ — CID 159659248

IUPAC4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole
SMILESCC(C)(C)c1ccon1.CC(C)(C)c1ncon1.CC(C)c1ccc2c(cnn2C)c1.Cc1nn(C)cc1C(C)(C)C.Cn1c[n+](C)cc1C(C)(C)C
InChIInChI=1S/C11H14N2.C9H17N2.C9H16N2.C7H11NO.C6H10N2O/c1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-9(2,3)8-6-10(4)7-11(8)5;1-7-8(9(2,3)4)6-11(5)10-7;1-7(2,3)6-4-5-9-8-6;1-6(2,3)5-7-4-9-8-5/h4-8H,1-3H3;6-7H,1-5H3;6H,1-5H3;4-5H,1-3H3;4H,1-3H3/q;+1;;;
InChIKeyOHLJWYXETRGDIE-UHFFFAOYSA-N
MW731.07 g/mol
LogP9.21
Rot. Bonds1

About 4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole

4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole (PubChem CID 159659248) has the molecular formula C42H68N9O2+ and a molecular weight of 731.07 g/mol. Its IUPAC name is 4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole.

Molecular Properties

Compound Name4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole
PubChem CID159659248
Molecular FormulaC42H68N9O2+
Molecular Weight731.07 g/mol
Exact Mass730.55
IUPAC Name4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole
SMILESCC(C)(C)c1ccon1.CC(C)(C)c1ncon1.CC(C)c1ccc2c(cnn2C)c1.Cc1nn(C)cc1C(C)(C)C.Cn1c[n+](C)cc1C(C)(C)C
InChIInChI=1S/C11H14N2.C9H17N2.C9H16N2.C7H11NO.C6H10N2O/c1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-9(2,3)8-6-10(4)7-11(8)5;1-7-8(9(2,3)4)6-11(5)10-7;1-7(2,3)6-4-5-9-8-6;1-6(2,3)5-7-4-9-8-5/h4-8H,1-3H3;6-7H,1-5H3;6H,1-5H3;4-5H,1-3H3;4H,1-3H3/q;+1;;;
InChIKeyOHLJWYXETRGDIE-UHFFFAOYSA-N
XLogP9.21
TPSA109.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.07
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butyl-1-methylpyrrole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole;4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;5-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;3-tert-butyl-1-methyl-2-(trifluoromethyl)pyrrole;3-tert-butyl-1-phenylpyrazole;1-tert-butyl-3-(trifluoromethyl)pyrazole;1,4-ditert-butylimidazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole
CID 165000668
4-Tert-butyl-3-(1,1-difluoroethyl)-1-methylpyrazole;5-tert-butyl-3-(1,1-difluoroethyl)-1-methylpyrazole;1-tert-butyl-3-(1,1-difluoroethyl)pyrazole;4-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole;3-tert-butyl-1-methyl-2-(trifluoromethyl)pyrrole;3-tert-butyl-1-phenylpyrazole;1,4-ditert-butylimidazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole
CID 165007747
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]pyrimidin-2-yl]acetamide
CID 156704773
4-Tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole
CID 157278326
4-Tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole
CID 159564489

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole?
The IUPAC name of 4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole (CID 159659248) is 4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole.
What is the SMILES notation for 4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole?
The canonical SMILES for 4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole is CC(C)(C)c1ccon1.CC(C)(C)c1ncon1.CC(C)c1ccc2c(cnn2C)c1.Cc1nn(C)cc1C(C)(C)C.Cn1c[n+](C)cc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole?
The InChIKey is OHLJWYXETRGDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C9H17N2.C9H16N2.C7H11NO.C6H10N2O/c1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-9(2,3)8-6-10(4)7-11(8)5;1-7-8(9(2,3)4)6-11(5)10-7;1-7(2,3)6-4-5-9-8-6;1-6(2,3)5-7-4-9-8-5/h4-8H,1-3H3;6-7H,1-5H3;6H,1-5H3;4-5H,1-3H3;4H,1-3H3/q;+1;;;.
What are the key properties of 4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole?
4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole has a molecular weight of 731.07 g/mol, XLogP of 9.21, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole is sourced from PubChem (CID 159659248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).