3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium

C48H56N4O4+2 — CID 101050666

About 3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium

3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium (PubChem CID 101050666) has the molecular formula C48H56N4O4+2 and a molecular weight of 753.00 g/mol. Its IUPAC name is 3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
• PubChem CID: 101050666
• Molecular Formula: C48H56N4O4+2
• Molecular Weight: 753.00 g/mol
• Exact Mass: 752.43
• IUPAC Name: 3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
• SMILES: C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2c3ccccc3C(C1=O)c1ccccc12)CCCN1C(=O)C2c3ccccc3C(C1=O)c1ccccc12
• InChI: InChI=1S/C48H56N4O4/c1-51(2,31-17-27-49-45(53)41-33-19-7-8-20-34(33)42(46(49)54)36-22-10-9-21-35(36)41)29-15-5-6-16-30-52(3,4)32-18-28-50-47(55)43-37-23-11-12-24-38(37)44(48(50)56)40-26-14-13-25-39(40)43/h7-14,19-26,41-44H,5-6,15-18,27-32H2,1-4H3/q+2
• InChIKey: AVNJDGNZIUGKGV-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.00
LogP ≤ 5	6.77
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-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium?

The IUPAC name of 3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium (CID 101050666) is 3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium.

What is the SMILES notation for 3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium?

The canonical SMILES for 3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium is C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2c3ccccc3C(C1=O)c1ccccc12)CCCN1C(=O)C2c3ccccc3C(C1=O)c1ccccc12.

What is the InChIKey of 3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium?

The InChIKey is AVNJDGNZIUGKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N4O4/c1-51(2,31-17-27-49-45(53)41-33-19-7-8-20-34(33)42(46(49)54)36-22-10-9-21-35(36)41)29-15-5-6-16-30-52(3,4)32-18-28-50-47(55)43-37-23-11-12-24-38(37)44(48(50)56)40-26-14-13-25-39(40)43/h7-14,19-26,41-44H,5-6,15-18,27-32H2,1-4H3/q+2.

What are the key properties of 3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium?

3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium has a molecular weight of 753.00 g/mol, XLogP of 6.77, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-[6-[3-(15,17-dioxo-16-azatetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaen-16-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium is sourced from PubChem (CID 101050666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).