cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine

C49H78N3+ — CID 158640767

About cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine

cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine (PubChem CID 158640767) has the molecular formula C49H78N3+ and a molecular weight of 709.18 g/mol. Its IUPAC name is cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine.

Molecular Properties

• Compound Name: cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine
• PubChem CID: 158640767
• Molecular Formula: C49H78N3+
• Molecular Weight: 709.18 g/mol
• Exact Mass: 708.62
• IUPAC Name: cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine
• SMILES: CC.CC.CC.CC(C)c1cc[n+](C)cc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccncc1
• InChI: InChI=1S/C9H14N.2C9H12.2C8H11N.3C2H6/c1-8(2)9-4-6-10(3)7-5-9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-9-8;3*1-2/h4-8H,1-3H3;2*3-8H,1-2H3;2*3-7H,1-2H3;3*1-2H3/q+1
• InChIKey: IKJAXDQOXFOGIK-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 29.66 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.18
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine?

The IUPAC name of cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine (CID 158640767) is cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine.

What is the SMILES notation for cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine?

The canonical SMILES for cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine is CC.CC.CC.CC(C)c1cc[n+](C)cc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccncc1.

What is the InChIKey of cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine?

The InChIKey is IKJAXDQOXFOGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N.2C9H12.2C8H11N.3C2H6/c1-8(2)9-4-6-10(3)7-5-9;2*1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-9-8;3*1-2/h4-8H,1-3H3;2*3-8H,1-2H3;2*3-7H,1-2H3;3*1-2H3/q+1;;;;;;;.

What are the key properties of cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine?

cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine has a molecular weight of 709.18 g/mol, XLogP of 14.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;ethane;1-methyl-4-propan-2-ylpyridin-1-ium;2-propan-2-ylpyridine;4-propan-2-ylpyridine is sourced from PubChem (CID 158640767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).