azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

C28H36BNO9 — CID 139054037

About azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (PubChem CID 139054037) has the molecular formula C28H36BNO9 and a molecular weight of 541.41 g/mol. Its IUPAC name is azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene].

Molecular Properties

• Compound Name: azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
• PubChem CID: 139054037
• Molecular Formula: C28H36BNO9
• Molecular Weight: 541.41 g/mol
• Exact Mass: 541.25
• IUPAC Name: azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
• SMILES: [NH4+].c1cc2cc(c1)COCCOCCOCCOCCOC2.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1
• InChI: InChI=1S/C16H24O5.C12H8BO4.H3N/c1-2-15-12-16(3-1)14-21-11-9-19-7-5-17-4-6-18-8-10-20-13-15;1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;/h1-3,12H,4-11,13-14H2;1-8H;1H3/q;-1;/p+1
• InChIKey: PGOAPLXHJNSFHB-UHFFFAOYSA-O
• XLogP: 4.52
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.41
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?

The IUPAC name of azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (CID 139054037) is azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene].

What is the SMILES notation for azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?

The canonical SMILES for azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is [NH4+].c1cc2cc(c1)COCCOCCOCCOCCOC2.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1.

What is the InChIKey of azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?

The InChIKey is PGOAPLXHJNSFHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24O5.C12H8BO4.H3N/c1-2-15-12-16(3-1)14-21-11-9-19-7-5-17-4-6-18-8-10-20-13-15;1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;/h1-3,12H,4-11,13-14H2;1-8H;1H3/q;-1;/p+1.

What are the key properties of azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?

azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] has a molecular weight of 541.41 g/mol, XLogP of 4.52, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azanium;3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(21),17,19-triene;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is sourced from PubChem (CID 139054037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).