3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

C52H60Br2N4O4 — CID 10909211

About 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide

3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (PubChem CID 10909211) has the molecular formula C52H60Br2N4O4 and a molecular weight of 964.88 g/mol. Its IUPAC name is 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

Molecular Properties

• Compound Name: 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
• PubChem CID: 10909211
• Molecular Formula: C52H60Br2N4O4
• Molecular Weight: 964.88 g/mol
• Exact Mass: 962.30
• IUPAC Name: 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
• SMILES: C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)CCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.[Br-].[Br-]
• InChI: InChI=1S/C52H60N4O4.2BrH/c1-55(2,31-17-27-53-49(57)45-41-33-19-7-8-20-34(33)42(46(45)50(53)58)36-22-10-9-21-35(36)41)29-15-5-6-16-30-56(3,4)32-18-28-54-51(59)47-43-37-23-11-12-24-38(37)44(48(47)52(54)60)40-26-14-13-25-39(40)43;;/h7-14,19-26,41-48H,5-6,15-18,27-32H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: VCPLXMRYPVLHNN-UHFFFAOYSA-L
• XLogP: 1.27
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	964.88
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?

The IUPAC name of 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide (CID 10909211) is 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide.

What is the SMILES notation for 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?

The canonical SMILES for 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)CCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.[Br-].[Br-].

What is the InChIKey of 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?

The InChIKey is VCPLXMRYPVLHNN-UHFFFAOYSA-L. The full InChI is InChI=1S/C52H60N4O4.2BrH/c1-55(2,31-17-27-53-49(57)45-41-33-19-7-8-20-34(33)42(46(45)50(53)58)36-22-10-9-21-35(36)41)29-15-5-6-16-30-56(3,4)32-18-28-54-51(59)47-43-37-23-11-12-24-38(37)44(48(47)52(54)60)40-26-14-13-25-39(40)43;;/h7-14,19-26,41-48H,5-6,15-18,27-32H2,1-4H3;2*1H/q+2;;/p-2.

What are the key properties of 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide?

3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide has a molecular weight of 964.88 g/mol, XLogP of 1.27, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-[6-[3-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide is sourced from PubChem (CID 10909211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).