tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium

C57H86N3O2+3 — CID 148888749

About tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium

tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium (PubChem CID 148888749) has the molecular formula C57H86N3O2+3 and a molecular weight of 845.33 g/mol. Its IUPAC name is tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium.

Molecular Properties

• Compound Name: tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium
• PubChem CID: 148888749
• Molecular Formula: C57H86N3O2+3
• Molecular Weight: 845.33 g/mol
• Exact Mass: 844.67
• IUPAC Name: tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium
• SMILES: CCCCc1cccc(CCC[N+](CCCC)(CCCC)CCCC)c1-c1cc(C)c2c(c1)C=[N+]1C3(O2)Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C=[N+]3C2(C)CCCCC12C
• InChI: InChI=1S/C57H86N3O2/c1-14-18-26-43-27-24-28-44(29-25-35-60(32-19-15-2,33-20-16-3)34-21-17-4)50(43)45-36-42(5)51-46(37-45)40-58-55(12)30-22-23-31-56(55,13)59-41-47-38-48(53(6,7)8)39-49(54(9,10)11)52(47)62-57(58,59)61-51/h24,27-28,36-41H,14-23,25-26,29-35H2,1-13H3/q+3
• InChIKey: SXRDBPHRLIEJQF-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 24.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.33
LogP ≤ 5	13.81
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-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium?

The IUPAC name of tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium (CID 148888749) is tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium.

What is the SMILES notation for tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium?

The canonical SMILES for tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium is CCCCc1cccc(CCC[N+](CCCC)(CCCC)CCCC)c1-c1cc(C)c2c(c1)C=[N+]1C3(O2)Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)C=[N+]3C2(C)CCCCC12C.

What is the InChIKey of tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium?

The InChIKey is SXRDBPHRLIEJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H86N3O2/c1-14-18-26-43-27-24-28-44(29-25-35-60(32-19-15-2,33-20-16-3)34-21-17-4)50(43)45-36-42(5)51-46(37-45)40-58-55(12)30-22-23-31-56(55,13)59-41-47-38-48(53(6,7)8)39-49(54(9,10)11)52(47)62-57(58,59)61-51/h24,27-28,36-41H,14-23,25-26,29-35H2,1-13H3/q+3.

What are the key properties of tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium?

tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium has a molecular weight of 845.33 g/mol, XLogP of 13.81, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium is sourced from PubChem (CID 148888749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).