cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

C182H244F9N6O8S2+ — CID 160572865

About cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 160572865) has the molecular formula C182H244F9N6O8S2+ and a molecular weight of 2879.10 g/mol. Its IUPAC name is cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
• PubChem CID: 160572865
• Molecular Formula: C182H244F9N6O8S2+
• Molecular Weight: 2879.10 g/mol
• Exact Mass: 2876.82
• IUPAC Name: cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
• SMILES: CC(=O)c1cccc(C(C)C)c1.CC(=O)c1cccc(C(C)C)c1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1cccc(C(=O)N2CC[N+](C)(C)CC2)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccn1.CC(C)c1cccnc1.COC(=O)c1cccc(C(C)C)c1.CSc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)n1.Cc1cncc(C(C)C)c1
• InChI: InChI=1S/C16H25N2O.C11H14O2.2C11H14O.C10H11F3O.2C10H11F3.C10H14O2S.C10H14S.4C10H14.2C9H13N.C9H12.2C8H11N/c1-13(2)14-6-5-7-15(12-14)16(19)17-8-10-18(3,4)11-9-17;1-8(2)9-5-4-6-10(7-9)11(12)13-3;2*1-8(2)10-5-4-6-11(7-10)9(3)12;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-5-4-6-10(7-9)11-3;4*1-8(2)10-6-4-5-9(3)7-10;1-7(2)9-4-8(3)5-10-6-9;1-7(2)9-6-4-5-8(3)10-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8/h5-7,12-13H,8-11H2,1-4H3;4-8H,1-3H3;2*4-8H,1-3H3;3-7H,1-2H3;2*3-7H,1-2H3;4-8H,1-3H3;4-8H,1-3H3;4*4-8H,1-3H3;2*4-7H,1-3H3;3-8H,1-2H3;2*3-7H,1-2H3/q+1
• InChIKey: RATSCDVRFIGXMY-UHFFFAOYSA-N
• XLogP: 52.80
• TPSA: 175.68 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2879.10
LogP ≤ 5	52.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

The IUPAC name of cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (CID 160572865) is cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.

What is the SMILES notation for cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

The canonical SMILES for cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is CC(=O)c1cccc(C(C)C)c1.CC(=O)c1cccc(C(C)C)c1.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1cccc(C(=O)N2CC[N+](C)(C)CC2)c1.CC(C)c1cccc(OC(F)(F)F)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1.CC(C)c1ccccc1C(F)(F)F.CC(C)c1ccccn1.CC(C)c1cccnc1.COC(=O)c1cccc(C(C)C)c1.CSc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)n1.Cc1cncc(C(C)C)c1.

What is the InChIKey of cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

The InChIKey is RATSCDVRFIGXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2O.C11H14O2.2C11H14O.C10H11F3O.2C10H11F3.C10H14O2S.C10H14S.4C10H14.2C9H13N.C9H12.2C8H11N/c1-13(2)14-6-5-7-15(12-14)16(19)17-8-10-18(3,4)11-9-17;1-8(2)9-5-4-6-10(7-9)11(12)13-3;2*1-8(2)10-5-4-6-11(7-10)9(3)12;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-5-4-6-10(7-9)11-3;4*1-8(2)10-6-4-5-9(3)7-10;1-7(2)9-4-8(3)5-10-6-9;1-7(2)9-6-4-5-8(3)10-9;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8/h5-7,12-13H,8-11H2,1-4H3;4-8H,1-3H3;2*4-8H,1-3H3;3-7H,1-2H3;2*3-7H,1-2H3;4-8H,1-3H3;4-8H,1-3H3;4*4-8H,1-3H3;2*4-7H,1-3H3;3-8H,1-2H3;2*3-7H,1-2H3/q+1;;;;;;;;;;;;;;;;;.

What are the key properties of cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 2879.10 g/mol, XLogP of 52.80, 25 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;(4,4-dimethylpiperazin-4-ium-1-yl)-(3-propan-2-ylphenyl)methanone;tetrakis(1-methyl-3-propan-2-ylbenzene);methyl 3-propan-2-ylbenzoate;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;1-methylsulfanyl-3-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;bis(1-(3-propan-2-ylphenyl)ethanone);2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 160572865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).