21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene

C29H27ClNO5+ — CID 50898417

About 21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene

21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene (PubChem CID 50898417) has the molecular formula C29H27ClNO5+ and a molecular weight of 504.99 g/mol. Its IUPAC name is 21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene.

Molecular Properties

• Compound Name: 21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene
• PubChem CID: 50898417
• Molecular Formula: C29H27ClNO5+
• Molecular Weight: 504.99 g/mol
• Exact Mass: 504.16
• IUPAC Name: 21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene
• SMILES: COc1ccc2c(CCOCc3ccc(Cl)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
• InChI: InChI=1S/C29H27ClNO5/c1-32-25-8-7-21-22(10-12-34-16-18-3-5-20(30)6-4-18)28-23-14-27-26(35-17-36-27)13-19(23)9-11-31(28)15-24(21)29(25)33-2/h3-8,13-15H,9-12,16-17H2,1-2H3/q+1
• InChIKey: JJMJPWFOGQYIEY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 50.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.99
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene?

The IUPAC name of 21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene (CID 50898417) is 21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene.

What is the SMILES notation for 21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene?

The canonical SMILES for 21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene is COc1ccc2c(CCOCc3ccc(Cl)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.

What is the InChIKey of 21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene?

The InChIKey is JJMJPWFOGQYIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClNO5/c1-32-25-8-7-21-22(10-12-34-16-18-3-5-20(30)6-4-18)28-23-14-27-26(35-17-36-27)13-19(23)9-11-31(28)15-24(21)29(25)33-2/h3-8,13-15H,9-12,16-17H2,1-2H3/q+1.

What are the key properties of 21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene?

21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene has a molecular weight of 504.99 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[2-[(4-chlorophenyl)methoxy]ethyl]-16,17-dimethoxy-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-octaene is sourced from PubChem (CID 50898417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).