(3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate

C43H56F6NO9P — CID 46934751

About (3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate

(3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate (PubChem CID 46934751) has the molecular formula C43H56F6NO9P and a molecular weight of 875.88 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
• PubChem CID: 46934751
• Molecular Formula: C43H56F6NO9P
• Molecular Weight: 875.88 g/mol
• Exact Mass: 875.36
• IUPAC Name: (3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate
• SMILES: C=CCOc1ccc(C[NH2+]Cc2cc(C)cc(C)c2)cc1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C24H32O8.C19H23NO.F6P/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-4-9-21-19-7-5-17(6-8-19)13-20-14-18-11-15(2)10-16(3)12-18;1-7(2,3,4,5)6/h1-8H,9-20H2;4-8,10-12,20H,1,9,13-14H2,2-3H3;/q;;-1/p+1
• InChIKey: DBTBGFNTEJNQDB-UHFFFAOYSA-O
• XLogP: 9.50
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.88
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?

The IUPAC name of (3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate (CID 46934751) is (3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate.

What is the SMILES notation for (3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?

The canonical SMILES for (3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate is C=CCOc1ccc(C[NH2+]Cc2cc(C)cc(C)c2)cc1.F[P-](F)(F)(F)(F)F.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of (3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?

The InChIKey is DBTBGFNTEJNQDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32O8.C19H23NO.F6P/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-4-9-21-19-7-5-17(6-8-19)13-20-14-18-11-15(2)10-16(3)12-18;1-7(2,3,4,5)6/h1-8H,9-20H2;4-8,10-12,20H,1,9,13-14H2,2-3H3;/q;;-1/p+1.

What are the key properties of (3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate?

(3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate has a molecular weight of 875.88 g/mol, XLogP of 9.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate is sourced from PubChem (CID 46934751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).