(3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate

C35H56F6NO9P — CID 71714308

About (3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate

(3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate (PubChem CID 71714308) has the molecular formula C35H56F6NO9P and a molecular weight of 779.79 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
• PubChem CID: 71714308
• Molecular Formula: C35H56F6NO9P
• Molecular Weight: 779.79 g/mol
• Exact Mass: 779.36
• IUPAC Name: (3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate
• SMILES: CCC(=O)OCCCCC[NH2+]Cc1cc(C)cc(C)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
• InChI: InChI=1S/C18H28O7.C17H27NO2.F6P/c1-2-4-18-17(3-1)24-15-13-22-11-9-20-7-5-19-6-8-21-10-12-23-14-16-25-18;1-4-17(19)20-9-7-5-6-8-18-13-16-11-14(2)10-15(3)12-16;1-7(2,3,4,5)6/h1-4H,5-16H2;10-12,18H,4-9,13H2,1-3H3;/q;;-1/p+1
• InChIKey: SARCCTDPGCULDY-UHFFFAOYSA-O
• XLogP: 7.41
• TPSA: 107.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.79
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate?

The IUPAC name of (3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate (CID 71714308) is (3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate.

What is the SMILES notation for (3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate?

The canonical SMILES for (3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate is CCC(=O)OCCCCC[NH2+]Cc1cc(C)cc(C)c1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2.

What is the InChIKey of (3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate?

The InChIKey is SARCCTDPGCULDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28O7.C17H27NO2.F6P/c1-2-4-18-17(3-1)24-15-13-22-11-9-20-7-5-19-6-8-21-10-12-23-14-16-25-18;1-4-17(19)20-9-7-5-6-8-18-13-16-11-14(2)10-15(3)12-16;1-7(2,3,4,5)6/h1-4H,5-16H2;10-12,18H,4-9,13H2,1-3H3;/q;;-1/p+1.

What are the key properties of (3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate?

(3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate has a molecular weight of 779.79 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)methyl-(5-propanoyloxypentyl)azanium;2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(25),21,23-triene;hexafluorophosphate is sourced from PubChem (CID 71714308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).