2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium

C93H144N16OS+4 — CID 159975502

About 2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium

2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium (PubChem CID 159975502) has the molecular formula C93H144N16OS+4 and a molecular weight of 1534.35 g/mol. Its IUPAC name is 2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium.

Molecular Properties

• Compound Name: 2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium
• PubChem CID: 159975502
• Molecular Formula: C93H144N16OS+4
• Molecular Weight: 1534.35 g/mol
• Exact Mass: 1533.14
• IUPAC Name: 2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium
• SMILES: CC(C)Cn1ccnc1C(C)C.CCCCCCCCCCCc1[nH]cc[n+]1C.CCCCCC[n+]1cc[nH]c1C(C)C.CCCCc1cnccn1.CCc1[nH]c(C)c[n+]1CC(C)C.CCn1ccc(C)n1.C[n+]1c(-c2ccccc2)[nH]c(-c2ccccc2)c1-c1ccccc1.Cc1coc(C)n1.Cc1csc(C)n1
• InChI: InChI=1S/C22H18N2.C15H28N2.C12H22N2.2C10H18N2.C8H12N2.C6H10N2.C5H7NO.C5H7NS/c1-24-21(18-13-7-3-8-14-18)20(17-11-5-2-6-12-17)23-22(24)19-15-9-4-10-16-19;1-3-4-5-6-7-8-9-10-11-12-15-16-13-14-17(15)2;1-4-5-6-7-9-14-10-8-13-12(14)11(2)3;1-8(2)7-12-6-5-11-10(12)9(3)4;1-5-10-11-9(4)7-12(10)6-8(2)3;1-2-3-4-8-7-9-5-6-10-8;1-3-8-5-4-6(2)7-8;2*1-4-3-7-5(2)6-4/h2-16H,1H3;13-14H,3-12H2,1-2H3;8,10-11H,4-7,9H2,1-3H3;5-6,8-9H,7H2,1-4H3;7-8H,5-6H2,1-4H3;5-7H,2-4H2,1H3;4-5H,3H2,1-2H3;2*3H,1-2H3/p+4
• InChIKey: QDJBGPDPGWABHI-UHFFFAOYSA-R
• XLogP: 22.33
• TPSA: 179.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1534.35
LogP ≤ 5	22.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium?

The IUPAC name of 2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium (CID 159975502) is 2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium.

What is the SMILES notation for 2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium?

The canonical SMILES for 2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium is CC(C)Cn1ccnc1C(C)C.CCCCCCCCCCCc1[nH]cc[n+]1C.CCCCCC[n+]1cc[nH]c1C(C)C.CCCCc1cnccn1.CCc1[nH]c(C)c[n+]1CC(C)C.CCn1ccc(C)n1.C[n+]1c(-c2ccccc2)[nH]c(-c2ccccc2)c1-c1ccccc1.Cc1coc(C)n1.Cc1csc(C)n1.

What is the InChIKey of 2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium?

The InChIKey is QDJBGPDPGWABHI-UHFFFAOYSA-R. The full InChI is InChI=1S/C22H18N2.C15H28N2.C12H22N2.2C10H18N2.C8H12N2.C6H10N2.C5H7NO.C5H7NS/c1-24-21(18-13-7-3-8-14-18)20(17-11-5-2-6-12-17)23-22(24)19-15-9-4-10-16-19;1-3-4-5-6-7-8-9-10-11-12-15-16-13-14-17(15)2;1-4-5-6-7-9-14-10-8-13-12(14)11(2)3;1-8(2)7-12-6-5-11-10(12)9(3)4;1-5-10-11-9(4)7-12(10)6-8(2)3;1-2-3-4-8-7-9-5-6-10-8;1-3-8-5-4-6(2)7-8;2*1-4-3-7-5(2)6-4/h2-16H,1H3;13-14H,3-12H2,1-2H3;8,10-11H,4-7,9H2,1-3H3;5-6,8-9H,7H2,1-4H3;7-8H,5-6H2,1-4H3;5-7H,2-4H2,1H3;4-5H,3H2,1-2H3;2*3H,1-2H3/p+4.

What are the key properties of 2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium?

2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium has a molecular weight of 1534.35 g/mol, XLogP of 22.33, 29 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylpyrazine;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1,3-thiazole;2-ethyl-5-methyl-3-(2-methylpropyl)-1H-imidazol-3-ium;1-ethyl-3-methylpyrazole;3-hexyl-2-propan-2-yl-1H-imidazol-3-ium;1-(2-methylpropyl)-2-propan-2-ylimidazole;3-methyl-2,4,5-triphenyl-1H-imidazol-3-ium;3-methyl-2-undecyl-1H-imidazol-3-ium is sourced from PubChem (CID 159975502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).