3-[2-[(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]ethyl]phenol bromide

C27H24BrNO5 — CID 57399284

About 3-[2-[(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]ethyl]phenol bromide

3-[2-[(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]ethyl]phenol bromide (PubChem CID 57399284) has the molecular formula C27H24BrNO5 and a molecular weight of 522.40 g/mol. Its IUPAC name is 3-[2-[(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]ethyl]phenol bromide.

Molecular Properties

• Compound Name: 3-[2-[(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]ethyl]phenol bromide
• PubChem CID: 57399284
• Molecular Formula: C27H24BrNO5
• Molecular Weight: 522.40 g/mol
• Exact Mass: 521.08
• IUPAC Name: 3-[2-[(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]ethyl]phenol bromide
• SMILES: COc1ccc2cc3[n+](cc2c1OCCc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
• InChI: InChI=1S/C27H23NO5.BrH/c1-30-24-6-5-18-12-23-21-14-26-25(32-16-33-26)13-19(21)7-9-28(23)15-22(18)27(24)31-10-8-17-3-2-4-20(29)11-17;/h2-6,11-15H,7-10,16H2,1H3;1H
• InChIKey: JBZHKWVRGKGHOY-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 61.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(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]ethyl]phenol bromide?

The IUPAC name of 3-[2-[(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]ethyl]phenol bromide (CID 57399284) is 3-[2-[(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]ethyl]phenol bromide.

What is the SMILES notation for 3-[2-[(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]ethyl]phenol bromide?

The canonical SMILES for 3-[2-[(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]ethyl]phenol bromide is COc1ccc2cc3[n+](cc2c1OCCc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-].

What is the InChIKey of 3-[2-[(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]ethyl]phenol bromide?

The InChIKey is JBZHKWVRGKGHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5.BrH/c1-30-24-6-5-18-12-23-21-14-26-25(32-16-33-26)13-19(21)7-9-28(23)15-22(18)27(24)31-10-8-17-3-2-4-20(29)11-17;/h2-6,11-15H,7-10,16H2,1H3;1H.

What are the key properties of 3-[2-[(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]ethyl]phenol bromide?

3-[2-[(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]ethyl]phenol bromide has a molecular weight of 522.40 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(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]ethyl]phenol bromide is sourced from PubChem (CID 57399284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).