2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate)

C41H35F6N7O8 — CID 157346305

About 2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate)

2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate) (PubChem CID 157346305) has the molecular formula C41H35F6N7O8 and a molecular weight of 867.76 g/mol. Its IUPAC name is 2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate)
• PubChem CID: 157346305
• Molecular Formula: C41H35F6N7O8
• Molecular Weight: 867.76 g/mol
• Exact Mass: 867.25
• IUPAC Name: 2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate)
• SMILES: C[NH+](C)CCCC(=O)c1ccc2c(c1)nc1c3ccc4c(=O)n5c6ccc(C(=O)NCC[NH+](C)C)cc6nc5c5ccc(c(=O)n21)c3c45.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C37H33N7O4.2C2HF3O2/c1-41(2)16-5-6-30(45)20-7-13-28-26(18-20)39-33-22-9-11-25-32-23(10-12-24(31(22)32)36(47)43(28)33)34-40-27-19-21(35(46)38-15-17-42(3)4)8-14-29(27)44(34)37(25)48;2*3-2(4,5)1(6)7/h7-14,18-19H,5-6,15-17H2,1-4H3,(H,38,46);2*(H,6,7)
• InChIKey: GRNVKRABZJIZEY-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 204.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.76
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate) (CID 157346305) is 2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate) is C[NH+](C)CCCC(=O)c1ccc2c(c1)nc1c3ccc4c(=O)n5c6ccc(C(=O)NCC[NH+](C)C)cc6nc5c5ccc(c(=O)n21)c3c45.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate)?

The InChIKey is GRNVKRABZJIZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N7O4.2C2HF3O2/c1-41(2)16-5-6-30(45)20-7-13-28-26(18-20)39-33-22-9-11-25-32-23(10-12-24(31(22)32)36(47)43(28)33)34-40-27-19-21(35(46)38-15-17-42(3)4)8-14-29(27)44(34)37(25)48;2*3-2(4,5)1(6)7/h7-14,18-19H,5-6,15-17H2,1-4H3,(H,38,46);2*(H,6,7).

What are the key properties of 2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate)?

2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate) has a molecular weight of 867.76 g/mol, XLogP of -0.08, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[20-[4-(dimethylazaniumyl)butanoyl]-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaene-6-carbonyl]amino]ethyl-dimethylazanium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 157346305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).