60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide

C64H49Br2N5O2 — CID 44578343

About 60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide

60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide (PubChem CID 44578343) has the molecular formula C64H49Br2N5O2 and a molecular weight of 1079.94 g/mol. Its IUPAC name is 60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide.

Molecular Properties

• Compound Name: 60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide
• PubChem CID: 44578343
• Molecular Formula: C64H49Br2N5O2
• Molecular Weight: 1079.94 g/mol
• Exact Mass: 1077.23
• IUPAC Name: 60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide
• SMILES: CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1ccc(cc1)C3=O.[Br-].[Br-]
• InChI: InChI=1S/C64H49N5O2.2BrH/c1-2-69-57-32-30-53-35-55(57)56-36-54(31-33-58(56)69)64(71)50-28-20-46(21-29-50)40-68-42-66(60-11-4-6-13-62(60)68)38-44-16-24-48(25-17-44)52-9-7-8-51(34-52)47-22-14-43(15-23-47)37-65-41-67(61-12-5-3-10-59(61)65)39-45-18-26-49(27-19-45)63(53)70;;/h3-36,41-42H,2,37-40H2,1H3;2*1H/q+2;;/p-2
• InChIKey: GLESGBGVQOLJOS-UHFFFAOYSA-L
• XLogP: 6.61
• TPSA: 56.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.94
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide?

The IUPAC name of 60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide (CID 44578343) is 60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide.

What is the SMILES notation for 60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide?

The canonical SMILES for 60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)Cn1c[n+](c2ccccc21)Cc1ccc(cc1)-c1cccc(c1)-c1ccc(cc1)C[n+]1cn(c2ccccc21)Cc1ccc(cc1)C3=O.[Br-].[Br-].

What is the InChIKey of 60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide?

The InChIKey is GLESGBGVQOLJOS-UHFFFAOYSA-L. The full InChI is InChI=1S/C64H49N5O2.2BrH/c1-2-69-57-32-30-53-35-55(57)56-36-54(31-33-58(56)69)64(71)50-28-20-46(21-29-50)40-68-42-66(60-11-4-6-13-62(60)68)38-44-16-24-48(25-17-44)52-9-7-8-51(34-52)47-22-14-43(15-23-47)37-65-41-67(61-12-5-3-10-59(61)65)39-45-18-26-49(27-19-45)63(53)70;;/h3-36,41-42H,2,37-40H2,1H3;2*1H/q+2;;/p-2.

What are the key properties of 60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide?

60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide has a molecular weight of 1079.94 g/mol, XLogP of 6.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 60-ethyl-19,42,60-triaza-12,49-diazoniatridecacyclo[49.2.2.27,10.221,24.237,40.12,6.112,19.126,30.129,32.131,35.142,49.013,18.043,48]heptahexaconta-1(53),2(67),3,5,7(66),8,10(65),12(64),13,15,17,21(63),22,24(62),26(61),27,29,31,33,35(59),37,39,43,45,47,49(56),51,54,57-nonacosaene-25,36-dione dibromide is sourced from PubChem (CID 44578343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).