2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane)

C37H74N4O2S2+4 — CID 160522501

About 2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane)

2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane) (PubChem CID 160522501) has the molecular formula C37H74N4O2S2+4 and a molecular weight of 671.16 g/mol. Its IUPAC name is 2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane).

Molecular Properties

• Compound Name: 2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane)
• PubChem CID: 160522501
• Molecular Formula: C37H74N4O2S2+4
• Molecular Weight: 671.16 g/mol
• Exact Mass: 670.52
• IUPAC Name: 2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane)
• SMILES: CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC[n+]1ccco1.CC[n+]1cccs1.CC[n+]1ccoc1.CC[n+]1ccsc1
• InChI: InChI=1S/2C5H8NO.2C5H8NS.C5H12.3C4H10/c1-2-6-3-4-7-5-6;1-2-6-4-3-5-7-6;1-2-6-3-4-7-5-6;1-2-6-4-3-5-7-6;1-5(2,3)4;3*1-4(2)3/h4*3-5H,2H2,1H3;1-4H3;3*4H,1-3H3/q4*+1
• InChIKey: QULQCDCTSBKYJX-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 41.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.16
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane)?

The IUPAC name of 2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane) (CID 160522501) is 2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane).

What is the SMILES notation for 2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane)?

The canonical SMILES for 2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane) is CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC[n+]1ccco1.CC[n+]1cccs1.CC[n+]1ccoc1.CC[n+]1ccsc1.

What is the InChIKey of 2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane)?

The InChIKey is QULQCDCTSBKYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8NO.2C5H8NS.C5H12.3C4H10/c1-2-6-3-4-7-5-6;1-2-6-4-3-5-7-6;1-2-6-3-4-7-5-6;1-2-6-4-3-5-7-6;1-5(2,3)4;3*1-4(2)3/h4*3-5H,2H2,1H3;1-4H3;3*4H,1-3H3/q4*+1;;;;.

What are the key properties of 2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane)?

2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane) has a molecular weight of 671.16 g/mol, XLogP of 10.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropane;2-ethyl-1,2-oxazol-2-ium;3-ethyl-1,3-oxazol-3-ium;2-ethyl-1,2-thiazol-2-ium;3-ethyl-1,3-thiazol-3-ium;tris(2-methylpropane) is sourced from PubChem (CID 160522501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).