bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium

C26H52NO6+ — CID 171467662

About bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium

bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium (PubChem CID 171467662) has the molecular formula C26H52NO6+ and a molecular weight of 474.70 g/mol. Its IUPAC name is bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium.

Molecular Properties

• Compound Name: bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium
• PubChem CID: 171467662
• Molecular Formula: C26H52NO6+
• Molecular Weight: 474.70 g/mol
• Exact Mass: 474.38
• IUPAC Name: bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium
• SMILES: CC(C)OCCC[N+](CCCOC(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H52NO6/c1-21(2)30-19-11-15-27(16-12-20-31-22(3)4,17-13-23(28)32-25(5,6)7)18-14-24(29)33-26(8,9)10/h21-22H,11-20H2,1-10H3/q+1
• InChIKey: KDPOGEXKLBCJPZ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.70
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium?

The IUPAC name of bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium (CID 171467662) is bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium.

What is the SMILES notation for bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium?

The canonical SMILES for bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium is CC(C)OCCC[N+](CCCOC(C)C)(CCC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C.

What is the InChIKey of bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium?

The InChIKey is KDPOGEXKLBCJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52NO6/c1-21(2)30-19-11-15-27(16-12-20-31-22(3)4,17-13-23(28)32-25(5,6)7)18-14-24(29)33-26(8,9)10/h21-22H,11-20H2,1-10H3/q+1.

What are the key properties of bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium?

bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium has a molecular weight of 474.70 g/mol, XLogP of 4.90, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-bis(3-propan-2-yloxypropyl)azanium is sourced from PubChem (CID 171467662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).