tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene

C39H63N3O2 — CID 159559500

About tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene

tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene (PubChem CID 159559500) has the molecular formula C39H63N3O2 and a molecular weight of 605.95 g/mol. Its IUPAC name is tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene.

Molecular Properties

• Compound Name: tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene
• PubChem CID: 159559500
• Molecular Formula: C39H63N3O2
• Molecular Weight: 605.95 g/mol
• Exact Mass: 605.49
• IUPAC Name: tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene
• SMILES: CC(C)C.CC(C)C.CC(C)C.Cc1cc(C(C)C)cc(C)c1C.O=c1cccc[nH]1.[O-][n+]1ccccc1.c1ccncc1
• InChI: InChI=1S/C12H18.2C5H5NO.C5H5N.3C4H10/c1-8(2)12-6-9(3)11(5)10(4)7-12;7-6-4-2-1-3-5-6;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;3*1-4(2)3/h6-8H,1-5H3;1-5H;1-4H,(H,6,7);1-5H;3*4H,1-3H3
• InChIKey: MGKPJURFSANDAE-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.95
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene?

The IUPAC name of tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene (CID 159559500) is tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene.

What is the SMILES notation for tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene?

The canonical SMILES for tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene is CC(C)C.CC(C)C.CC(C)C.Cc1cc(C(C)C)cc(C)c1C.O=c1cccc[nH]1.[O-][n+]1ccccc1.c1ccncc1.

What is the InChIKey of tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene?

The InChIKey is MGKPJURFSANDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.2C5H5NO.C5H5N.3C4H10/c1-8(2)12-6-9(3)11(5)10(4)7-12;7-6-4-2-1-3-5-6;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;3*1-4(2)3/h6-8H,1-5H3;1-5H;1-4H,(H,6,7);1-5H;3*4H,1-3H3.

What are the key properties of tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene?

tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene has a molecular weight of 605.95 g/mol, XLogP of 10.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-methylpropane);1-oxidopyridin-1-ium;pyridine;1H-pyridin-2-one;1,2,3-trimethyl-5-propan-2-ylbenzene is sourced from PubChem (CID 159559500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).