17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide

C41H36Br2N2O8 — CID 46906938

About 17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide

17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide (PubChem CID 46906938) has the molecular formula C41H36Br2N2O8 and a molecular weight of 844.55 g/mol. Its IUPAC name is 17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide.

Molecular Properties

• Compound Name: 17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide
• PubChem CID: 46906938
• Molecular Formula: C41H36Br2N2O8
• Molecular Weight: 844.55 g/mol
• Exact Mass: 842.08
• IUPAC Name: 17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide
• SMILES: COc1ccc2cc3[n+](cc2c1OCCCOc1c(OC)ccc2cc4[n+](cc12)CCc1cc2c(cc1-4)OCO2)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
• InChI: InChI=1S/C41H36N2O8.2BrH/c1-44-34-6-4-24-14-32-28-18-38-36(48-22-50-38)16-26(28)8-10-42(32)20-30(24)40(34)46-12-3-13-47-41-31-21-43-11-9-27-17-37-39(51-23-49-37)19-29(27)33(43)15-25(31)5-7-35(41)45-2;;/h4-7,14-21H,3,8-13,22-23H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: BSPGLVGRCJJLCO-UHFFFAOYSA-L
• XLogP: 0.34
• TPSA: 81.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	844.55
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide?

The IUPAC name of 17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide (CID 46906938) is 17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide.

What is the SMILES notation for 17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide?

The canonical SMILES for 17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide is COc1ccc2cc3[n+](cc2c1OCCCOc1c(OC)ccc2cc4[n+](cc12)CCc1cc2c(cc1-4)OCO2)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-].

What is the InChIKey of 17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide?

The InChIKey is BSPGLVGRCJJLCO-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H36N2O8.2BrH/c1-44-34-6-4-24-14-32-28-18-38-36(48-22-50-38)16-26(28)8-10-42(32)20-30(24)40(34)46-12-3-13-47-41-31-21-43-11-9-27-17-37-39(51-23-49-37)19-29(27)33(43)15-25(31)5-7-35(41)45-2;;/h4-7,14-21H,3,8-13,22-23H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of 17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide?

17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide has a molecular weight of 844.55 g/mol, XLogP of 0.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methoxy-16-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]propoxy]-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene dibromide is sourced from PubChem (CID 46906938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).