2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole

C110H172N23OS+ — CID 157247042

IUPAC2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1cccc[n+]1[O-].CC(C)(C)c1ccccn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncn1.CC(C)(C)c1cnccn1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.C[N+]1=CCN=C1C(C)(C)C.Cc1cccc(C(C)(C)C)n1.Cc1ccncc1C(C)(C)C.Cn1cc(C(C)(C)C)nn1.Cn1nc(C(C)(C)C)c2ccccc21.Cn1nncc1C(C)(C)C
InChIInChI=1S/C12H16N2.2C10H15N.C9H13NO.C9H13N.C8H15N2.3C8H12N2.2C7H13N3.C7H12N2.C7H11NS/c1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-8-5-6-11-7-9(8)10(2,3)4;1-8-6-5-7-9(11-8)10(2,3)4;1-9(2,3)8-6-4-5-7-10(8)11;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-5-10(4)9-8-6;1-7(2,3)6-5-8-9-10(6)4;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6/h5-8H,1-4H3;2*5-7H,1-4H3;4-7H,1-3H3;4-7H,1-3H3;6H,5H2,1-4H3;3*4-6H,1-3H3;2*5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3/q;;;;;+1;;;;;;;
InChIKeyKINYLXBRNKOHRQ-UHFFFAOYSA-N
MW1864.81 g/mol
LogP25.10
Rot. Bonds

About 2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole

2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole (PubChem CID 157247042) has the molecular formula C110H172N23OS+ and a molecular weight of 1864.81 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole
PubChem CID157247042
Molecular FormulaC110H172N23OS+
Molecular Weight1864.81 g/mol
Exact Mass1863.38
IUPAC Name2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1cccc[n+]1[O-].CC(C)(C)c1ccccn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncn1.CC(C)(C)c1cnccn1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.C[N+]1=CCN=C1C(C)(C)C.Cc1cccc(C(C)(C)C)n1.Cc1ccncc1C(C)(C)C.Cn1cc(C(C)(C)C)nn1.Cn1nc(C(C)(C)C)c2ccccc21.Cn1nncc1C(C)(C)C
InChIInChI=1S/C12H16N2.2C10H15N.C9H13NO.C9H13N.C8H15N2.3C8H12N2.2C7H13N3.C7H12N2.C7H11NS/c1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-8-5-6-11-7-9(8)10(2,3)4;1-8-6-5-7-9(11-8)10(2,3)4;1-9(2,3)8-6-4-5-7-10(8)11;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-5-10(4)9-8-6;1-7(2,3)6-5-8-9-10(6)4;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6/h5-8H,1-4H3;2*5-7H,1-4H3;4-7H,1-3H3;4-7H,1-3H3;6H,5H2,1-4H3;3*4-6H,1-3H3;2*5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3/q;;;;;+1;;;;;;;
InChIKeyKINYLXBRNKOHRQ-UHFFFAOYSA-N
XLogP25.10
TPSA279.13 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001864.81
LogP ≤ 525.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole
CID 162079361
4-tert-butyl-2-chloro-1-oxidopyridin-1-ium;4-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyridine;4-tert-butyl-2-methoxypyridine;3-tert-butyl-2-methyl-1-oxidopyridin-1-ium;5-tert-butyl-2-methyl-1-oxidopyridin-1-ium;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyridine;4-tert-butyl-2-methylsulfanylpyridine;5-tert-butyl-2-methylsulfanylpyridine;4-tert-butyl-2-methylsulfonylpyridine;5-tert-butyl-2-methylsulfonylpyridine;4-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;3-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;4-tert-butylpyridin-2-amine;2-tert-butylpyridine;4-tert-butylpyridine-2-carbonitrile;4-tert-butyl-1H-pyridin-2-one;4-(5-tert-butyl-2-pyridinyl)morpholine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole
CID 162201402
2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butyl-1,3-thiazole
CID 157287344
tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane
CID 164964212
5-tert-butyl-1-methylpyrazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane;methane
CID 158312334
2-tert-butylpyrazine;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;cumene;ethane;3-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 161423252
2,2-dimethyl-1,1-bis(1,3-thiazol-2-yl)propan-1-ol;bis(2,2-dimethyl-1,1-dipyridin-2-ylpropan-1-ol);2,2-dimethyl-1,1-dipyridin-3-ylpropan-1-ol;2,2-dimethyl-1-(6-methyl-2-pyridinyl)-1-(oxolan-2-yl)propan-1-ol;2,2-dimethyl-1-(oxolan-2-yl)-1-pyridazin-3-ylpropan-1-ol;2,2-dimethyl-1-phenyl-1-pyridin-2-ylpropan-1-ol;2,2-dimethyl-1-phenyl-1-pyridin-3-ylpropan-1-ol;2,2-dimethyl-1-pyrazin-2-yl-1-pyridin-2-ylpropan-1-ol;2,2-dimethyl-1-pyridazin-3-yl-1-pyridin-2-ylpropan-1-ol;bis(2,2-dimethyl-1-pyridin-2-yl-1-pyridin-3-ylpropan-1-ol);2,2-dimethyl-1-pyridin-2-yl-1-pyrimidin-2-ylpropan-1-ol;2,2-dimethyl-1-pyridin-2-yl-1-(1,3-thiazol-2-yl)propan-1-ol
CID 158589648
3-tert-butyl-1-benzothiophene;1-tert-butyl-2-chlorobenzene;1-tert-butyl-2-chloro-4-fluorobenzene;4-tert-butyl-2-chloro-1-fluorobenzene;2-tert-butyl-4-chloro-1-methoxybenzene;4-tert-butyl-2-chloropyridine;1-tert-butyl-4-fluorobenzene;1-tert-butyl-4-fluoro-2-methoxybenzene;2-tert-butyl-5-fluoro-3-methoxy-6-prop-1-en-2-ylpyridine;2-tert-butyl-5-fluoropyridine;1-tert-butyl-2-methoxybenzene;2-tert-butyl-6-methoxypyridine;3-tert-butyl-1-(2-methylpropyl)pyrrole;2-tert-butyl-3-methylpyridine;2-tert-butyl-5-methylpyridine;2-tert-butyl-6-methylpyridine;4-tert-butyl-2-methylpyridine;2-tert-butylpyrazine;bis(2-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;1-(2-tert-butyl-1,3-thiazol-5-yl)ethanol;2-tert-butyl-6-(trifluoromethyl)pyridine;2-methoxy-3-propan-2-ylthiophene;2-propan-2-yl-1-benzothiophene
CID 159068905
1-tert-butylimidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;1-tert-butylpyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;ethane
CID 158307384
2-tert-butyl-3-fluoropyridine;2-tert-butyl-5-fluoropyridine;2-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butyl-3H-pyrrole;2-tert-butyl-1,3-thiazole;methane
CID 159384409
2-tert-butylpyrazine;4-tert-butyl-1H-pyrazolo[4,5-c]pyridine;4-tert-butyl-1H-pyrazolo[3,4-d]pyrimidine;3-tert-butylpyridazine;2-tert-butylpyrimidine
CID 158087577
2-tert-butyl-5-chloropyridine;4-tert-butyl-6-chloropyrimidine;2-tert-butyl-4-isocyanopyridine;2-tert-butyl-5-isocyanopyridine;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;2-tert-butyl-6-methylpyridine;2-tert-butylpyrazine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyridine-3-carbonitrile;2-tert-butylpyrimidine;4-tert-butylpyrimidine;methane
CID 159923695

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole?
The IUPAC name of 2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole (CID 157247042) is 2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole is CC(C)(C)c1cccc[n+]1[O-].CC(C)(C)c1ccccn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncn1.CC(C)(C)c1cnccn1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.C[N+]1=CCN=C1C(C)(C)C.Cc1cccc(C(C)(C)C)n1.Cc1ccncc1C(C)(C)C.Cn1cc(C(C)(C)C)nn1.Cn1nc(C(C)(C)C)c2ccccc21.Cn1nncc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole?
The InChIKey is KINYLXBRNKOHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.2C10H15N.C9H13NO.C9H13N.C8H15N2.3C8H12N2.2C7H13N3.C7H12N2.C7H11NS/c1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-8-5-6-11-7-9(8)10(2,3)4;1-8-6-5-7-9(11-8)10(2,3)4;1-9(2,3)8-6-4-5-7-10(8)11;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-9-5-6-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-5-10(4)9-8-6;1-7(2,3)6-5-8-9-10(6)4;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-8-4-5-9-6/h5-8H,1-4H3;2*5-7H,1-4H3;4-7H,1-3H3;4-7H,1-3H3;6H,5H2,1-4H3;3*4-6H,1-3H3;2*5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3/q;;;;;+1;;;;;;;.
What are the key properties of 2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole?
2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole has a molecular weight of 1864.81 g/mol, XLogP of 25.10, 0 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methyl-4H-imidazol-1-ium;3-tert-butyl-1-methylindazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-4-methylpyridine;4-tert-butyl-1-methyltriazole;5-tert-butyl-1-methyltriazole;2-tert-butyl-1-oxidopyridin-1-ium;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole is sourced from PubChem (CID 157247042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).