cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine

C119H248N17O3S+ — CID 157436576

About cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine

cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine (PubChem CID 157436576) has the molecular formula C119H248N17O3S+ and a molecular weight of 1997.48 g/mol. Its IUPAC name is cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine.

Molecular Properties

• Compound Name: cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine
• PubChem CID: 157436576
• Molecular Formula: C119H248N17O3S+
• Molecular Weight: 1997.48 g/mol
• Exact Mass: 1995.95
• IUPAC Name: cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine
• SMILES: C.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C1=NC(C)C(C)O1.CC(C)C1CCCCC1.CC(C)C1CCN(C)CC1.CC(C)N1CCCCC1.CC(C)N1CCN(C)CC1.CC(C)N1CCOCC1.CC(C)c1ccccc1.CC(C)c1nnnn1C.CC1=N[N+](C)=C(C(C)C)C1.CC1CCNC1C.Cc1nc(C(C)C)oc1C.Cc1nc(C(C)C)sc1C.c1c[nH]cn1
• InChI: InChI=1S/C9H19N.C9H18.C9H12.C8H18N2.C8H15N2.C8H15NO.C8H13NO.C8H13NS.C8H17N.C7H15NO.C6H13N.C5H10N4.2C4H10.C3H4N2.7C2H6.CH4/c1-8(2)9-4-6-10(3)7-5-9;2*1-8(2)9-6-4-3-5-7-9;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-5-7(3)9-10(8)4;3*1-5(2)8-9-6(3)7(4)10-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-5-3-4-7-6(5)2;1-4(2)5-6-7-8-9(5)3;2*1-4(2)3;1-2-5-3-4-1;7*1-2;/h8-9H,4-7H2,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;8H,4-7H2,1-3H3;6H,5H2,1-4H3;5-7H,1-4H3;2*5H,1-4H3;8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;5-7H,3-4H2,1-2H3;4H,1-3H3;2*4H,1-3H3;1-3H,(H,4,5);7*1-2H3;1H4/q;;;;+1
• InChIKey: WYEOJYJZQLCNFC-UHFFFAOYSA-N
• XLogP: 32.81
• TPSA: 185.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.48
LogP ≤ 5	32.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine?

The IUPAC name of cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine (CID 157436576) is cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine.

What is the SMILES notation for cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine?

The canonical SMILES for cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine is C.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C1=NC(C)C(C)O1.CC(C)C1CCCCC1.CC(C)C1CCN(C)CC1.CC(C)N1CCCCC1.CC(C)N1CCN(C)CC1.CC(C)N1CCOCC1.CC(C)c1ccccc1.CC(C)c1nnnn1C.CC1=N[N+](C)=C(C(C)C)C1.CC1CCNC1C.Cc1nc(C(C)C)oc1C.Cc1nc(C(C)C)sc1C.c1c[nH]cn1.

What is the InChIKey of cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine?

The InChIKey is WYEOJYJZQLCNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C9H18.C9H12.C8H18N2.C8H15N2.C8H15NO.C8H13NO.C8H13NS.C8H17N.C7H15NO.C6H13N.C5H10N4.2C4H10.C3H4N2.7C2H6.CH4/c1-8(2)9-4-6-10(3)7-5-9;2*1-8(2)9-6-4-3-5-7-9;1-8(2)10-6-4-9(3)5-7-10;1-6(2)8-5-7(3)9-10(8)4;3*1-5(2)8-9-6(3)7(4)10-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-5-3-4-7-6(5)2;1-4(2)5-6-7-8-9(5)3;2*1-4(2)3;1-2-5-3-4-1;7*1-2;/h8-9H,4-7H2,1-3H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;8H,4-7H2,1-3H3;6H,5H2,1-4H3;5-7H,1-4H3;2*5H,1-4H3;8H,3-7H2,1-2H3;7H,3-6H2,1-2H3;5-7H,3-4H2,1-2H3;4H,1-3H3;2*4H,1-3H3;1-3H,(H,4,5);7*1-2H3;1H4/q;;;;+1;;;;;;;;;;;;;;;;;;.

What are the key properties of cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine?

cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine has a molecular weight of 1997.48 g/mol, XLogP of 32.81, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;4,5-dimethyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole;4,5-dimethyl-2-propan-2-yl-1,3-oxazole;1,3-dimethyl-5-propan-2-yl-4H-pyrazol-1-ium;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2,3-dimethylpyrrolidine;ethane;1H-imidazole;methane;bis(2-methylpropane);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propan-2-ylpiperidine;1-methyl-5-propan-2-yltetrazole;propan-2-ylcyclohexane;4-propan-2-ylmorpholine;1-propan-2-ylpiperidine is sourced from PubChem (CID 157436576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).