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]-N-(2-phenylethyl)acetamide chloride

C29H27ClN2O5 — CID 70685191

About 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]-N-(2-phenylethyl)acetamide chloride

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]-N-(2-phenylethyl)acetamide chloride (PubChem CID 70685191) has the molecular formula C29H27ClN2O5 and a molecular weight of 519.00 g/mol. Its IUPAC name is 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]-N-(2-phenylethyl)acetamide chloride.

Molecular Properties

• Compound Name: 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]-N-(2-phenylethyl)acetamide chloride
• PubChem CID: 70685191
• Molecular Formula: C29H27ClN2O5
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.16
• IUPAC Name: 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]-N-(2-phenylethyl)acetamide chloride
• SMILES: COc1ccc2cc3[n+](cc2c1OCC(=O)NCCc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-]
• InChI: InChI=1S/C29H26N2O5.ClH/c1-33-25-8-7-20-13-24-22-15-27-26(35-18-36-27)14-21(22)10-12-31(24)16-23(20)29(25)34-17-28(32)30-11-9-19-5-3-2-4-6-19;/h2-8,13-16H,9-12,17-18H2,1H3;1H
• InChIKey: MTJXZRXIKJOBCU-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 69.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	0.83
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 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]-N-(2-phenylethyl)acetamide chloride?

The IUPAC name of 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]-N-(2-phenylethyl)acetamide chloride (CID 70685191) is 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]-N-(2-phenylethyl)acetamide chloride.

What is the SMILES notation for 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]-N-(2-phenylethyl)acetamide chloride?

The canonical SMILES for 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]-N-(2-phenylethyl)acetamide chloride is COc1ccc2cc3[n+](cc2c1OCC(=O)NCCc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Cl-].

What is the InChIKey of 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]-N-(2-phenylethyl)acetamide chloride?

The InChIKey is MTJXZRXIKJOBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5.ClH/c1-33-25-8-7-20-13-24-22-15-27-26(35-18-36-27)14-21(22)10-12-31(24)16-23(20)29(25)34-17-28(32)30-11-9-19-5-3-2-4-6-19;/h2-8,13-16H,9-12,17-18H2,1H3;1H.

What are the key properties of 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]-N-(2-phenylethyl)acetamide chloride?

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]-N-(2-phenylethyl)acetamide chloride has a molecular weight of 519.00 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-(2-phenylethyl)acetamide chloride is sourced from PubChem (CID 70685191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).