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

C37H35N7O4+2 — CID 58570129

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

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 (PubChem CID 58570129) has the molecular formula C37H35N7O4+2 and a molecular weight of 641.73 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.

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
• PubChem CID: 58570129
• Molecular Formula: C37H35N7O4+2
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.27
• 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
• SMILES: C[NH+](C)CCCC(=O)c1ccc2c(c1)nc1c3ccc4c(=O)n5c6ccc(C(=O)NCC[NH+](C)C)cc6nc5c5ccc(c(=O)n21)c3c45
• InChI: InChI=1S/C37H33N7O4/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/h7-14,18-19H,5-6,15-17H2,1-4H3,(H,38,46)/p+2
• InChIKey: BGZYJDNUGSNBSU-UHFFFAOYSA-P
• XLogP: 1.33
• TPSA: 123.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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?

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 (CID 58570129) 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.

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?

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 is C[NH+](C)CCCC(=O)c1ccc2c(c1)nc1c3ccc4c(=O)n5c6ccc(C(=O)NCC[NH+](C)C)cc6nc5c5ccc(c(=O)n21)c3c45.

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?

The InChIKey is BGZYJDNUGSNBSU-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H33N7O4/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/h7-14,18-19H,5-6,15-17H2,1-4H3,(H,38,46)/p+2.

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?

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 has a molecular weight of 641.73 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 58570129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).