ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate

C34H36NO7+ — CID 56959738

About ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate

ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate (PubChem CID 56959738) has the molecular formula C34H36NO7+ and a molecular weight of 570.66 g/mol. Its IUPAC name is ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate
• PubChem CID: 56959738
• Molecular Formula: C34H36NO7+
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.25
• IUPAC Name: ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1cccc(OCCCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)c1
• InChI: InChI=1S/C34H36NO7/c1-3-38-33(36)17-23-8-7-9-26(16-23)39-14-5-4-6-15-40-34-28-21-35-13-12-25-19-31-32(42-22-41-31)20-27(25)29(35)18-24(28)10-11-30(34)37-2/h7-11,16,18-21H,3-6,12-15,17,22H2,1-2H3/q+1
• InChIKey: FSGIHENLMOXZES-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 76.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate (CID 56959738) is ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate is CCOC(=O)Cc1cccc(OCCCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)c1.

What is the InChIKey of ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate?

The InChIKey is FSGIHENLMOXZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36NO7/c1-3-38-33(36)17-23-8-7-9-26(16-23)39-14-5-4-6-15-40-34-28-21-35-13-12-25-19-31-32(42-22-41-31)20-27(25)29(35)18-24(28)10-11-30(34)37-2/h7-11,16,18-21H,3-6,12-15,17,22H2,1-2H3/q+1.

What are the key properties of ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate?

ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate has a molecular weight of 570.66 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[5-[(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]pentoxy]phenyl]acetate is sourced from PubChem (CID 56959738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).