52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid

C57H45N5O4+2 — CID 44578358

About 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid

52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid (PubChem CID 44578358) has the molecular formula C57H45N5O4+2 and a molecular weight of 864.02 g/mol. Its IUPAC name is 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid.

Molecular Properties

• Compound Name: 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid
• PubChem CID: 44578358
• Molecular Formula: C57H45N5O4+2
• Molecular Weight: 864.02 g/mol
• Exact Mass: 863.35
• IUPAC Name: 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid
• SMILES: CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1C(=O)O)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O
• InChI: InChI=1S/C57H44N5O4/c1-2-62-52-24-22-46-30-50(52)51-31-47(23-25-53(51)62)56(64)45-20-12-41(13-21-45)35-61-29-27-59(37-61)33-39-8-16-43(17-9-39)49-5-3-4-48(54(49)57(65)66)42-14-6-38(7-15-42)32-58-26-28-60(36-58)34-40-10-18-44(19-11-40)55(46)63/h3-31,36-37H,2,32-35H2,1H3/q+1/p+1
• InChIKey: VKVOUVLPGWIPRA-UHFFFAOYSA-O
• XLogP: 9.99
• TPSA: 93.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.02
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid?

The IUPAC name of 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid (CID 44578358) is 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid.

What is the SMILES notation for 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid?

The canonical SMILES for 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1cc[n+](c1)Cc1ccc(cc1)-c1cccc(c1C(=O)O)-c1ccc(cc1)C[n+]1ccn(c1)Cc1ccc(cc1)C3=O.

What is the InChIKey of 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid?

The InChIKey is VKVOUVLPGWIPRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H44N5O4/c1-2-62-52-24-22-46-30-50(52)51-31-47(23-25-53(51)62)56(64)45-20-12-41(13-21-45)35-61-29-27-59(37-61)33-39-8-16-43(17-9-39)49-5-3-4-48(54(49)57(65)66)42-14-6-38(7-15-42)32-58-26-28-60(36-58)34-40-10-18-44(19-11-40)55(46)63/h3-31,36-37H,2,32-35H2,1H3/q+1/p+1.

What are the key properties of 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid?

52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid has a molecular weight of 864.02 g/mol, XLogP of 9.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 52-ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid is sourced from PubChem (CID 44578358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).