16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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

C34H26BrN3O6 — CID 46898005

About 16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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

16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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 46898005) has the molecular formula C34H26BrN3O6 and a molecular weight of 652.50 g/mol. Its IUPAC name is 16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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: 16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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: 46898005
• Molecular Formula: C34H26BrN3O6
• Molecular Weight: 652.50 g/mol
• Exact Mass: 651.10
• IUPAC Name: 16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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: COc1ccc2c(-c3ccccc3-c3cc4cc([N+](=O)[O-])ccc4[nH]3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Br-]
• InChI: InChI=1S/C34H26N3O6.BrH/c1-40-29-10-8-24-26(34(29)41-2)17-36-12-11-19-15-30-31(43-18-42-30)16-25(19)33(36)32(24)23-6-4-3-5-22(23)28-14-20-13-21(37(38)39)7-9-27(20)35-28;/h3-10,13-17,35H,11-12,18H2,1-2H3;1H/q+1;/p-1
• InChIKey: PQOIQAQOEMTDRH-UHFFFAOYSA-M
• XLogP: 3.82
• TPSA: 99.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.50
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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 16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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 46898005) is 16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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 16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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 16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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 COc1ccc2c(-c3ccccc3-c3cc4cc([N+](=O)[O-])ccc4[nH]3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2.[Br-].

What is the InChIKey of 16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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 PQOIQAQOEMTDRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H26N3O6.BrH/c1-40-29-10-8-24-26(34(29)41-2)17-36-12-11-19-15-30-31(43-18-42-30)16-25(19)33(36)32(24)23-6-4-3-5-22(23)28-14-20-13-21(37(38)39)7-9-27(20)35-28;/h3-10,13-17,35H,11-12,18H2,1-2H3;1H/q+1;/p-1.

What are the key properties of 16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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?

16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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 652.50 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17-dimethoxy-21-[2-(5-nitro-1H-indol-2-yl)phenyl]-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 46898005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).