46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide

C46H43Br2N5O4 — CID 44578351

About 46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide

46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide (PubChem CID 44578351) has the molecular formula C46H43Br2N5O4 and a molecular weight of 889.69 g/mol. Its IUPAC name is 46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide.

Molecular Properties

• Compound Name: 46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide
• PubChem CID: 44578351
• Molecular Formula: C46H43Br2N5O4
• Molecular Weight: 889.69 g/mol
• Exact Mass: 887.17
• IUPAC Name: 46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide
• SMILES: CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1cc(OC)c(cc1OC)CN1C=[N+](CC1)Cc1ccc(cc1)C3=O.[Br-].[Br-]
• InChI: InChI=1S/C46H43N5O4.2BrH/c1-4-51-41-15-13-35-21-39(41)40-22-36(14-16-42(40)51)46(53)34-11-7-32(8-12-34)26-48-18-20-50(30-48)28-38-23-43(54-2)37(24-44(38)55-3)27-49-19-17-47(29-49)25-31-5-9-33(10-6-31)45(35)52;;/h5-17,19,21-24,29-30H,4,18,20,25-28H2,1-3H3;2*1H/q+2;;/p-2
• InChIKey: NGYYEQZNHWZQSE-UHFFFAOYSA-L
• XLogP: 0.86
• TPSA: 72.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	889.69
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide?

The IUPAC name of 46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide (CID 44578351) is 46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide.

What is the SMILES notation for 46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide?

The canonical SMILES for 46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide is CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1cc(OC)c(cc1OC)CN1C=[N+](CC1)Cc1ccc(cc1)C3=O.[Br-].[Br-].

What is the InChIKey of 46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide?

The InChIKey is NGYYEQZNHWZQSE-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H43N5O4.2BrH/c1-4-51-41-15-13-35-21-39(41)40-22-36(14-16-42(40)51)46(53)34-11-7-32(8-12-34)26-48-18-20-50(30-48)28-38-23-43(54-2)37(24-44(38)55-3)27-49-19-17-47(29-49)25-31-5-9-33(10-6-31)45(35)52;;/h5-17,19,21-24,29-30H,4,18,20,25-28H2,1-3H3;2*1H/q+2;;/p-2.

What are the key properties of 46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide?

46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide has a molecular weight of 889.69 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 46-ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide is sourced from PubChem (CID 44578351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).