tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium

C58H100N4O2+4 — CID 146894822

About tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium

tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium (PubChem CID 146894822) has the molecular formula C58H100N4O2+4 and a molecular weight of 885.46 g/mol. Its IUPAC name is tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium.

Molecular Properties

• Compound Name: tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium
• PubChem CID: 146894822
• Molecular Formula: C58H100N4O2+4
• Molecular Weight: 885.46 g/mol
• Exact Mass: 884.78
• IUPAC Name: tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC(CCC[N+](CCCC)(CCCC)CCCC)c1ccc2c(c1)C=[N+]1C(C)(C)C[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC31O2
• InChI: InChI=1S/C58H100N4O2/c1-15-21-33-61(34-22-16-2,35-23-17-3)39-27-29-47(30-28-40-62(36-24-18-4,37-25-19-5)38-26-20-6)48-31-32-53-49(41-48)45-60-57(13,14)46-59-44-50-42-51(55(7,8)9)43-52(56(10,11)12)54(50)64-58(59,60)63-53/h31-32,41-45,47H,15-30,33-40,46H2,1-14H3/q+4
• InChIKey: JXQJKSOIBUBBIU-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 24.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.46
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium?

The IUPAC name of tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium (CID 146894822) is tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium.

What is the SMILES notation for tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium?

The canonical SMILES for tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium is CCCC[N+](CCCC)(CCCC)CCCC(CCC[N+](CCCC)(CCCC)CCCC)c1ccc2c(c1)C=[N+]1C(C)(C)C[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC31O2.

What is the InChIKey of tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium?

The InChIKey is JXQJKSOIBUBBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H100N4O2/c1-15-21-33-61(34-22-16-2,35-23-17-3)39-27-29-47(30-28-40-62(36-24-18-4,37-25-19-5)38-26-20-6)48-31-32-53-49(41-48)45-60-57(13,14)46-59-44-50-42-51(55(7,8)9)43-52(56(10,11)12)54(50)64-58(59,60)63-53/h31-32,41-45,47H,15-30,33-40,46H2,1-14H3/q+4.

What are the key properties of tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium?

tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium has a molecular weight of 885.46 g/mol, XLogP of 14.11, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tributyl-[4-(17,19-ditert-butyl-11,11-dimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(tributylazaniumyl)heptyl]azanium is sourced from PubChem (CID 146894822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).