16-[(4-chlorophenyl)methoxy]-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-octaene bromide

C26H21BrClNO4 — CID 162650790

About 16-[(4-chlorophenyl)methoxy]-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-octaene bromide

16-[(4-chlorophenyl)methoxy]-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-octaene bromide (PubChem CID 162650790) has the molecular formula C26H21BrClNO4 and a molecular weight of 526.81 g/mol. Its IUPAC name is 16-[(4-chlorophenyl)methoxy]-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-octaene bromide.

Molecular Properties

• Compound Name: 16-[(4-chlorophenyl)methoxy]-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-octaene bromide
• PubChem CID: 162650790
• Molecular Formula: C26H21BrClNO4
• Molecular Weight: 526.81 g/mol
• Exact Mass: 525.03
• IUPAC Name: 16-[(4-chlorophenyl)methoxy]-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-octaene bromide
• SMILES: COc1ccc2cc3[n+](cc2c1OCc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
• InChI: InChI=1S/C26H21ClNO4.BrH/c1-29-23-7-4-17-10-22-20-12-25-24(31-15-32-25)11-18(20)8-9-28(22)13-21(17)26(23)30-14-16-2-5-19(27)6-3-16;/h2-7,10-13H,8-9,14-15H2,1H3;1H/q+1;/p-1
• InChIKey: CZBCNVSKKPEYAC-UHFFFAOYSA-M
• XLogP: 2.32
• TPSA: 40.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.81
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[(4-chlorophenyl)methoxy]-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-octaene bromide?

The IUPAC name of 16-[(4-chlorophenyl)methoxy]-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-octaene bromide (CID 162650790) is 16-[(4-chlorophenyl)methoxy]-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-octaene bromide.

What is the SMILES notation for 16-[(4-chlorophenyl)methoxy]-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-octaene bromide?

The canonical SMILES for 16-[(4-chlorophenyl)methoxy]-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-octaene bromide is COc1ccc2cc3[n+](cc2c1OCc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-].

What is the InChIKey of 16-[(4-chlorophenyl)methoxy]-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-octaene bromide?

The InChIKey is CZBCNVSKKPEYAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21ClNO4.BrH/c1-29-23-7-4-17-10-22-20-12-25-24(31-15-32-25)11-18(20)8-9-28(22)13-21(17)26(23)30-14-16-2-5-19(27)6-3-16;/h2-7,10-13H,8-9,14-15H2,1H3;1H/q+1;/p-1.

What are the key properties of 16-[(4-chlorophenyl)methoxy]-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-octaene bromide?

16-[(4-chlorophenyl)methoxy]-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-octaene bromide has a molecular weight of 526.81 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[(4-chlorophenyl)methoxy]-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-octaene bromide is sourced from PubChem (CID 162650790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).