17-methoxy-16-[4-[(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]butoxy]-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

C42H38Br2N2O8 — CID 46906939

About 17-methoxy-16-[4-[(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]butoxy]-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-[4-[(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]butoxy]-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 46906939) has the molecular formula C42H38Br2N2O8 and a molecular weight of 858.58 g/mol. Its IUPAC name is 17-methoxy-16-[4-[(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]butoxy]-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-[4-[(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]butoxy]-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: 46906939
• Molecular Formula: C42H38Br2N2O8
• Molecular Weight: 858.58 g/mol
• Exact Mass: 856.10
• IUPAC Name: 17-methoxy-16-[4-[(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]butoxy]-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+](cc2c1OCCCCOc1c(OC)ccc2cc4[n+](cc12)CCc1cc2c(cc1-4)OCO2)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
• InChI: InChI=1S/C42H38N2O8.2BrH/c1-45-35-7-5-25-15-33-29-19-39-37(49-23-51-39)17-27(29)9-11-43(33)21-31(25)41(35)47-13-3-4-14-48-42-32-22-44-12-10-28-18-38-40(52-24-50-38)20-30(28)34(44)16-26(32)6-8-36(42)46-2;;/h5-8,15-22H,3-4,9-14,23-24H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: MLORTBXYHWZHPQ-UHFFFAOYSA-L
• XLogP: 0.73
• TPSA: 81.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	858.58
LogP ≤ 5	0.73
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-[4-[(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]butoxy]-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-[4-[(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]butoxy]-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 46906939) is 17-methoxy-16-[4-[(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]butoxy]-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-[4-[(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]butoxy]-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-[4-[(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]butoxy]-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+](cc2c1OCCCCOc1c(OC)ccc2cc4[n+](cc12)CCc1cc2c(cc1-4)OCO2)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-].

What is the InChIKey of 17-methoxy-16-[4-[(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]butoxy]-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 MLORTBXYHWZHPQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H38N2O8.2BrH/c1-45-35-7-5-25-15-33-29-19-39-37(49-23-51-39)17-27(29)9-11-43(33)21-31(25)41(35)47-13-3-4-14-48-42-32-22-44-12-10-28-18-38-40(52-24-50-38)20-30(28)34(44)16-26(32)6-8-36(42)46-2;;/h5-8,15-22H,3-4,9-14,23-24H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of 17-methoxy-16-[4-[(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]butoxy]-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-[4-[(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]butoxy]-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 858.58 g/mol, XLogP of 0.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methoxy-16-[4-[(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]butoxy]-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 46906939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).