3-[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]phenol bromide

C28H26BrNO6 — CID 57399286

About 3-[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]phenol bromide

3-[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]phenol bromide (PubChem CID 57399286) has the molecular formula C28H26BrNO6 and a molecular weight of 552.42 g/mol. Its IUPAC name is 3-[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]phenol bromide.

Molecular Properties

• Compound Name: 3-[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]phenol bromide
• PubChem CID: 57399286
• Molecular Formula: C28H26BrNO6
• Molecular Weight: 552.42 g/mol
• Exact Mass: 551.09
• IUPAC Name: 3-[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]phenol bromide
• SMILES: COc1ccc2cc3[n+](cc2c1OCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-]
• InChI: InChI=1S/C28H25NO6.BrH/c1-31-25-7-6-18-12-24-22-15-27-26(34-17-35-27)13-19(22)8-9-29(24)16-23(18)28(25)33-11-3-10-32-21-5-2-4-20(30)14-21;/h2,4-7,12-16H,3,8-11,17H2,1H3;1H
• InChIKey: ANUYLZYSWAXKSV-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 70.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.42
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[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]phenol bromide?

The IUPAC name of 3-[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]phenol bromide (CID 57399286) is 3-[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]phenol bromide.

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

The canonical SMILES for 3-[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]phenol bromide is COc1ccc2cc3[n+](cc2c1OCCCOc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2.[Br-].

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

The InChIKey is ANUYLZYSWAXKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6.BrH/c1-31-25-7-6-18-12-24-22-15-27-26(34-17-35-27)13-19(22)8-9-29(24)16-23(18)28(25)33-11-3-10-32-21-5-2-4-20(30)14-21;/h2,4-7,12-16H,3,8-11,17H2,1H3;1H.

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

3-[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]phenol bromide has a molecular weight of 552.42 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]phenol bromide is sourced from PubChem (CID 57399286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).