bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium

C64H110O7P+ — CID 87135161

About bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium

bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium (PubChem CID 87135161) has the molecular formula C64H110O7P+ and a molecular weight of 1022.55 g/mol. Its IUPAC name is bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium.

Molecular Properties

• Compound Name: bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium
• PubChem CID: 87135161
• Molecular Formula: C64H110O7P+
• Molecular Weight: 1022.55 g/mol
• Exact Mass: 1021.80
• IUPAC Name: bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(O[P+](=O)Oc2c(C)cc(CCC(=O)OCCCCCCCCCCCCCCCCCC)cc2C(C)(C)C)c(C(C)(C)C)c1
• InChI: InChI=1S/C64H110O7P/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-68-59(65)45-43-55-49-53(3)61(57(51-55)63(5,6)7)70-72(67)71-62-54(4)50-56(52-58(62)64(8,9)10)44-46-60(66)69-48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h49-52H,11-48H2,1-10H3/q+1
• InChIKey: MGGGMDMNHMTPOL-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.55
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium?

The IUPAC name of bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium (CID 87135161) is bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium.

What is the SMILES notation for bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium?

The canonical SMILES for bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C)c(O[P+](=O)Oc2c(C)cc(CCC(=O)OCCCCCCCCCCCCCCCCCC)cc2C(C)(C)C)c(C(C)(C)C)c1.

What is the InChIKey of bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium?

The InChIKey is MGGGMDMNHMTPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H110O7P/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47-68-59(65)45-43-55-49-53(3)61(57(51-55)63(5,6)7)70-72(67)71-62-54(4)50-56(52-58(62)64(8,9)10)44-46-60(66)69-48-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h49-52H,11-48H2,1-10H3/q+1.

What are the key properties of bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium?

bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium has a molecular weight of 1022.55 g/mol, XLogP of 20.49, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-tert-butyl-6-methyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-oxophosphanium is sourced from PubChem (CID 87135161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).