(26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide

C38H40F4N15O6+ — CID 176944453

About (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide

(26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide (PubChem CID 176944453) has the molecular formula C38H40F4N15O6+ and a molecular weight of 878.83 g/mol. Its IUPAC name is (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide.

Molecular Properties

• Compound Name: (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide
• PubChem CID: 176944453
• Molecular Formula: C38H40F4N15O6+
• Molecular Weight: 878.83 g/mol
• Exact Mass: 878.32
• IUPAC Name: (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide
• SMILES: CCn1nc(C)c2c1C(=O)Nc1nc3cc(C(N)=O)cc(OCCN4CC(F)(F)OC(F)(F)C4)c3n1C/C=C/Cn1c(nc3cc(C(N)=O)cnc31)NC(=O)c1n(CC)nc(C)[n+]1-2
• InChI: InChI=1S/C38H39F4N15O6/c1-5-55-28-26(19(3)50-55)57-20(4)51-56(6-2)34(57)33(61)49-36-47-24-14-22(30(44)59)16-45-31(24)54(36)10-8-7-9-53-27-23(46-35(53)48-32(28)60)13-21(29(43)58)15-25(27)62-12-11-52-17-37(39,40)63-38(41,42)18-52/h7-8,13-16H,5-6,9-12,17-18H2,1-4H3,(H5-,43,44,46,47,48,49,58,59,60,61)/p+1/b8-7+
• InChIKey: ZKMGFYOAPIPIGG-BQYQJAHWSA-O
• XLogP: 2.28
• TPSA: 254.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.83
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide?

The IUPAC name of (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide (CID 176944453) is (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide.

What is the SMILES notation for (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide?

The canonical SMILES for (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide is CCn1nc(C)c2c1C(=O)Nc1nc3cc(C(N)=O)cc(OCCN4CC(F)(F)OC(F)(F)C4)c3n1C/C=C/Cn1c(nc3cc(C(N)=O)cnc31)NC(=O)c1n(CC)nc(C)[n+]1-2.

What is the InChIKey of (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide?

The InChIKey is ZKMGFYOAPIPIGG-BQYQJAHWSA-O. The full InChI is InChI=1S/C38H39F4N15O6/c1-5-55-28-26(19(3)50-55)57-20(4)51-56(6-2)34(57)33(61)49-36-47-24-14-22(30(44)59)16-45-31(24)54(36)10-8-7-9-53-27-23(46-35(53)48-32(28)60)13-21(29(43)58)15-25(27)62-12-11-52-17-37(39,40)63-38(41,42)18-52/h7-8,13-16H,5-6,9-12,17-18H2,1-4H3,(H5-,43,44,46,47,48,49,58,59,60,61)/p+1/b8-7+.

What are the key properties of (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide?

(26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide has a molecular weight of 878.83 g/mol, XLogP of 2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-(2,2,6,6-tetrafluoromorpholin-4-yl)ethoxy]-2,5,6,11,12,15,17,24,29,31,36-undecaza-8-azoniaheptacyclo[27.7.0.04,8.09,13.016,24.018,23.030,35]hexatriaconta-1(36),4(8),6,9(13),10,16,18(23),19,21,26,30(35),31,33-tridecaene-20,33-dicarboxamide is sourced from PubChem (CID 176944453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).