cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium

C181H290N33OS2+ — CID 158725858

About cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium

cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium (PubChem CID 158725858) has the molecular formula C181H290N33OS2+ and a molecular weight of 3008.67 g/mol. Its IUPAC name is cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium.

Molecular Properties

• Compound Name: cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium
• PubChem CID: 158725858
• Molecular Formula: C181H290N33OS2+
• Molecular Weight: 3008.67 g/mol
• Exact Mass: 3006.31
• IUPAC Name: cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium
• SMILES: CC(C)C1=CCC=N1.CC(C)C1=CCC=N1.CC(C)C1=CCC=N1.CC(C)N1CC2CCCC2C1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCN2CCCC2C1.CC(C)[n+]1cccs1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccsn1.CC(C)c1cnccn1.CC(C)c1ncc[nH]1.CC(C)c1ncccn1.CC(C)c1ncco1.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1cccn1.CC(C)n1cccn1.CC(C)n1ccnc1
• InChI: InChI=1S/C10H20N2.C10H19N.C9H12.3C8H11N.C8H17N.2C8H11N.3C7H10N2.C7H15N.4C7H11N.5C6H10N2.C6H9NO.C6H10NS.C6H9NS/c1-9(2)12-7-6-11-5-3-4-10(11)8-12;1-8(2)11-6-9-4-3-5-10(9)7-11;1-8(2)9-6-4-3-5-7-9;2*1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-8(2)9-6-4-3-5-7-9;2*1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;2*1-7(2)8-5-3-4-6-8;3*1-6(2)7-4-3-5-8-7;1-6(2)8-4-3-7-5-8;3*1-6(2)8-5-3-4-7-8;2*1-5(2)6-7-3-4-8-6;1-6(2)7-4-3-5-8-7;1-5(2)6-3-4-8-7-6/h9-10H,3-8H2,1-2H3;8-10H,3-7H2,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;8H,3-7H2,1-2H3;2*3-7H,1-2H3;3*3-6H,1-2H3;7H,3-6H2,1-2H3;3-7H,1-2H3;3*4-6H,3H2,1-2H3;4*3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3-5H,1-2H3;3-6H,1-2H3;3-5H,1-2H3/q;;;;;;;;;;;;;;;;;;;;;;;+1
• InChIKey: QEPGVQDVVKOJHQ-UHFFFAOYSA-N
• XLogP: 46.45
• TPSA: 342.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3008.67
LogP ≤ 5	46.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium?

The IUPAC name of cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium (CID 158725858) is cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium.

What is the SMILES notation for cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium?

The canonical SMILES for cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium is CC(C)C1=CCC=N1.CC(C)C1=CCC=N1.CC(C)C1=CCC=N1.CC(C)N1CC2CCCC2C1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCN2CCCC2C1.CC(C)[n+]1cccs1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccsn1.CC(C)c1cnccn1.CC(C)c1ncc[nH]1.CC(C)c1ncccn1.CC(C)c1ncco1.CC(C)n1cccc1.CC(C)n1cccn1.CC(C)n1cccn1.CC(C)n1cccn1.CC(C)n1ccnc1.

What is the InChIKey of cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium?

The InChIKey is QEPGVQDVVKOJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2.C10H19N.C9H12.3C8H11N.C8H17N.2C8H11N.3C7H10N2.C7H15N.4C7H11N.5C6H10N2.C6H9NO.C6H10NS.C6H9NS/c1-9(2)12-7-6-11-5-3-4-10(11)8-12;1-8(2)11-6-9-4-3-5-10(9)7-11;1-8(2)9-6-4-3-5-7-9;2*1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-8(2)9-6-4-3-5-7-9;2*1-7(2)8-5-3-4-6-9-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7;2*1-7(2)8-5-3-4-6-8;3*1-6(2)7-4-3-5-8-7;1-6(2)8-4-3-7-5-8;3*1-6(2)8-5-3-4-7-8;2*1-5(2)6-7-3-4-8-6;1-6(2)7-4-3-5-8-7;1-5(2)6-3-4-8-7-6/h9-10H,3-8H2,1-2H3;8-10H,3-7H2,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;8H,3-7H2,1-2H3;2*3-7H,1-2H3;3*3-6H,1-2H3;7H,3-6H2,1-2H3;3-7H,1-2H3;3*4-6H,3H2,1-2H3;4*3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3-5H,1-2H3;3-6H,1-2H3;3-5H,1-2H3/q;;;;;;;;;;;;;;;;;;;;;;;+1;.

What are the key properties of cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium?

cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium has a molecular weight of 3008.67 g/mol, XLogP of 46.45, 25 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-propan-2-ylimidazole;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpiperidine;2-propan-2-ylpyrazine;tris(1-propan-2-ylpyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;bis(4-propan-2-ylpyridine);2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;tris(5-propan-2-yl-3H-pyrrole);1-propan-2-ylpyrrolidine;3-propan-2-yl-1,2-thiazole;2-propan-2-yl-1,2-thiazol-2-ium is sourced from PubChem (CID 158725858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).