benzotriazol-1-yl 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]butanoate

C29H25N4O6+ — CID 53341289

About benzotriazol-1-yl 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]butanoate

benzotriazol-1-yl 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]butanoate (PubChem CID 53341289) has the molecular formula C29H25N4O6+ and a molecular weight of 525.54 g/mol. Its IUPAC name is benzotriazol-1-yl 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]butanoate.

Molecular Properties

• Compound Name: benzotriazol-1-yl 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]butanoate
• PubChem CID: 53341289
• Molecular Formula: C29H25N4O6+
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.18
• IUPAC Name: benzotriazol-1-yl 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]butanoate
• SMILES: COc1ccc2cc3[n+](cc2c1OCCCC(=O)On1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C29H25N4O6/c1-35-25-9-8-18-13-24-20-15-27-26(37-17-38-27)14-19(20)10-11-32(24)16-21(18)29(25)36-12-4-7-28(34)39-33-23-6-3-2-5-22(23)30-31-33/h2-3,5-6,8-9,13-16H,4,7,10-12,17H2,1H3/q+1
• InChIKey: LYYYXZPDSMBVNM-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 97.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 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]butanoate?

The IUPAC name of benzotriazol-1-yl 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]butanoate (CID 53341289) is benzotriazol-1-yl 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]butanoate.

What is the SMILES notation for benzotriazol-1-yl 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]butanoate?

The canonical SMILES for benzotriazol-1-yl 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]butanoate is COc1ccc2cc3[n+](cc2c1OCCCC(=O)On1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2.

What is the InChIKey of benzotriazol-1-yl 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]butanoate?

The InChIKey is LYYYXZPDSMBVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N4O6/c1-35-25-9-8-18-13-24-20-15-27-26(37-17-38-27)14-19(20)10-11-32(24)16-21(18)29(25)36-12-4-7-28(34)39-33-23-6-3-2-5-22(23)30-31-33/h2-3,5-6,8-9,13-16H,4,7,10-12,17H2,1H3/q+1.

What are the key properties of benzotriazol-1-yl 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]butanoate?

benzotriazol-1-yl 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]butanoate has a molecular weight of 525.54 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl 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]butanoate is sourced from PubChem (CID 53341289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).