(26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-[2-(trifluoromethyl)morpholin-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

C39H43F3N15O6+ — CID 176944486

About (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-[2-(trifluoromethyl)morpholin-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-(trifluoromethyl)morpholin-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 176944486) has the molecular formula C39H43F3N15O6+ and a molecular weight of 874.87 g/mol. Its IUPAC name is (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-[2-(trifluoromethyl)morpholin-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-(trifluoromethyl)morpholin-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: 176944486
• Molecular Formula: C39H43F3N15O6+
• Molecular Weight: 874.87 g/mol
• Exact Mass: 874.35
• IUPAC Name: (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-[2-(trifluoromethyl)morpholin-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(OCCN4CCOC(C(F)(F)F)C4)c3n1C/C=C/Cn1c(nc3cc(C(N)=O)cnc31)NC(=O)c1n(CC)nc(C)[n+]1-2
• InChI: InChI=1S/C39H42F3N15O6/c1-5-55-30-28(20(3)50-55)57-21(4)51-56(6-2)36(57)35(61)49-38-47-25-16-23(32(44)59)18-45-33(25)54(38)10-8-7-9-53-29-24(46-37(53)48-34(30)60)15-22(31(43)58)17-26(29)62-13-11-52-12-14-63-27(19-52)39(40,41)42/h7-8,15-18,27H,5-6,9-14,19H2,1-4H3,(H5-,43,44,46,47,48,49,58,59,60,61)/p+1/b8-7+
• InChIKey: IFAXWPOWNWVJDC-BQYQJAHWSA-O
• XLogP: 2.02
• 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	874.87
LogP ≤ 5	2.02
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-(trifluoromethyl)morpholin-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-(trifluoromethyl)morpholin-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 176944486) is (26E)-5,12-diethyl-7,10-dimethyl-3,14-dioxo-22-[2-[2-(trifluoromethyl)morpholin-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-(trifluoromethyl)morpholin-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-(trifluoromethyl)morpholin-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(OCCN4CCOC(C(F)(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-(trifluoromethyl)morpholin-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 IFAXWPOWNWVJDC-BQYQJAHWSA-O. The full InChI is InChI=1S/C39H42F3N15O6/c1-5-55-30-28(20(3)50-55)57-21(4)51-56(6-2)36(57)35(61)49-38-47-25-16-23(32(44)59)18-45-33(25)54(38)10-8-7-9-53-29-24(46-37(53)48-34(30)60)15-22(31(43)58)17-26(29)62-13-11-52-12-14-63-27(19-52)39(40,41)42/h7-8,15-18,27H,5-6,9-14,19H2,1-4H3,(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-(trifluoromethyl)morpholin-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-(trifluoromethyl)morpholin-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 874.87 g/mol, XLogP of 2.02, 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-(trifluoromethyl)morpholin-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 176944486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).