31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide

C27H28Br2N4O2 — CID 11028381

About 31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide

31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide (PubChem CID 11028381) has the molecular formula C27H28Br2N4O2 and a molecular weight of 600.36 g/mol. Its IUPAC name is 31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide.

Molecular Properties

• Compound Name: 31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide
• PubChem CID: 11028381
• Molecular Formula: C27H28Br2N4O2
• Molecular Weight: 600.36 g/mol
• Exact Mass: 598.06
• IUPAC Name: 31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide
• SMILES: COc1c2cccc1C[n+]1cn(c3ccccc31)CCOCCn1c[n+](c3ccccc31)C2.[Br-].[Br-]
• InChI: InChI=1S/C27H28N4O2.2BrH/c1-32-27-21-7-6-8-22(27)18-31-20-29(24-10-3-5-12-26(24)31)14-16-33-15-13-28-19-30(17-21)25-11-4-2-9-23(25)28;;/h2-12,19-20H,13-18H2,1H3;2*1H/q+2;;/p-2
• InChIKey: VGDXQQZMMGMGFG-UHFFFAOYSA-L
• XLogP: -2.69
• TPSA: 36.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.36
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide?

The IUPAC name of 31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide (CID 11028381) is 31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide.

What is the SMILES notation for 31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide?

The canonical SMILES for 31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide is COc1c2cccc1C[n+]1cn(c3ccccc31)CCOCCn1c[n+](c3ccccc31)C2.[Br-].[Br-].

What is the InChIKey of 31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide?

The InChIKey is VGDXQQZMMGMGFG-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H28N4O2.2BrH/c1-32-27-21-7-6-8-22(27)18-31-20-29(24-10-3-5-12-26(24)31)14-16-33-15-13-28-19-30(17-21)25-11-4-2-9-23(25)28;;/h2-12,19-20H,13-18H2,1H3;2*1H/q+2;;/p-2.

What are the key properties of 31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide?

31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide has a molecular weight of 600.36 g/mol, XLogP of -2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 31-methoxy-19-oxa-16,22-diaza-1,9-diazoniahexacyclo[20.6.1.13,7.19,16.010,15.023,28]hentriaconta-1(29),3(31),4,6,9(30),10,12,14,23,25,27-undecaene dibromide is sourced from PubChem (CID 11028381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).