17-methoxy-16-(2-phenoxyethoxy)-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 bromide

C27H24BrNO5 — CID 46232032

About 17-methoxy-16-(2-phenoxyethoxy)-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 bromide

17-methoxy-16-(2-phenoxyethoxy)-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 bromide (PubChem CID 46232032) has the molecular formula C27H24BrNO5 and a molecular weight of 522.40 g/mol. Its IUPAC name is 17-methoxy-16-(2-phenoxyethoxy)-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 bromide.

Molecular Properties

• Compound Name: 17-methoxy-16-(2-phenoxyethoxy)-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 bromide
• PubChem CID: 46232032
• Molecular Formula: C27H24BrNO5
• Molecular Weight: 522.40 g/mol
• Exact Mass: 521.08
• IUPAC Name: 17-methoxy-16-(2-phenoxyethoxy)-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 bromide
• SMILES: COc1ccc2cc3[n+](cc2c1OCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
• InChI: InChI=1S/C27H24NO5.BrH/c1-29-24-8-7-18-13-23-21-15-26-25(32-17-33-26)14-19(21)9-10-28(23)16-22(18)27(24)31-12-11-30-20-5-3-2-4-6-20;/h2-8,13-16H,9-12,17H2,1H3;1H/q+1;/p-1
• InChIKey: PLHXLYBABFQCCA-UHFFFAOYSA-M
• XLogP: 1.55
• TPSA: 50.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2-phenoxyethoxy)-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 bromide?

The IUPAC name of 17-methoxy-16-(2-phenoxyethoxy)-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 bromide (CID 46232032) is 17-methoxy-16-(2-phenoxyethoxy)-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 bromide.

What is the SMILES notation for 17-methoxy-16-(2-phenoxyethoxy)-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 bromide?

The canonical SMILES for 17-methoxy-16-(2-phenoxyethoxy)-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 bromide is COc1ccc2cc3[n+](cc2c1OCCOc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-].

What is the InChIKey of 17-methoxy-16-(2-phenoxyethoxy)-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 bromide?

The InChIKey is PLHXLYBABFQCCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24NO5.BrH/c1-29-24-8-7-18-13-23-21-15-26-25(32-17-33-26)14-19(21)9-10-28(23)16-22(18)27(24)31-12-11-30-20-5-3-2-4-6-20;/h2-8,13-16H,9-12,17H2,1H3;1H/q+1;/p-1.

What are the key properties of 17-methoxy-16-(2-phenoxyethoxy)-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 bromide?

17-methoxy-16-(2-phenoxyethoxy)-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 bromide has a molecular weight of 522.40 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methoxy-16-(2-phenoxyethoxy)-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 bromide is sourced from PubChem (CID 46232032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).