[6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline

C82H139N19O24 — CID 158304535

About [6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline

[6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline (PubChem CID 158304535) has the molecular formula C82H139N19O24 and a molecular weight of 1775.12 g/mol. Its IUPAC name is [6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline.

Molecular Properties

• Compound Name: [6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline
• PubChem CID: 158304535
• Molecular Formula: C82H139N19O24
• Molecular Weight: 1775.12 g/mol
• Exact Mass: 1774.02
• IUPAC Name: [6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline
• SMILES: CCCCCc1nnc(CCCCC)nn1.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)CCc1nnc(CNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)nn1.NCc1nnc(CN)nn1.Nc1ccc(-c2cnc(-c3ccccc3)nn2)cc1
• InChI: InChI=1S/C51H97N5O24.C15H12N4.C12H22N4.C4H8N6/c1-59-5-7-61-9-11-63-13-15-65-17-19-67-21-23-69-25-27-71-29-31-73-33-35-75-37-39-77-41-43-79-46-48(57)3-4-49-53-55-50(56-54-49)45-52-51(58)47-80-44-42-78-40-38-76-36-34-74-32-30-72-28-26-70-24-22-68-20-18-66-16-14-64-12-10-62-8-6-60-2;16-13-8-6-11(7-9-13)14-10-17-15(19-18-14)12-4-2-1-3-5-12;1-3-5-7-9-11-13-15-12(16-14-11)10-8-6-4-2;5-1-3-7-9-4(2-6)10-8-3/h3-47H2,1-2H3,(H,52,58);1-10H,16H2;3-10H2,1-2H3;1-2,5-6H2
• InChIKey: GMXMFQIEONCRCJ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 520.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 81
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1775.12
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline?

The IUPAC name of [6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline (CID 158304535) is [6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline.

What is the SMILES notation for [6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline?

The canonical SMILES for [6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline is CCCCCc1nnc(CCCCC)nn1.COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)CCc1nnc(CNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)nn1.NCc1nnc(CN)nn1.Nc1ccc(-c2cnc(-c3ccccc3)nn2)cc1.

What is the InChIKey of [6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline?

The InChIKey is GMXMFQIEONCRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H97N5O24.C15H12N4.C12H22N4.C4H8N6/c1-59-5-7-61-9-11-63-13-15-65-17-19-67-21-23-69-25-27-71-29-31-73-33-35-75-37-39-77-41-43-79-46-48(57)3-4-49-53-55-50(56-54-49)45-52-51(58)47-80-44-42-78-40-38-76-36-34-74-32-30-72-28-26-70-24-22-68-20-18-66-16-14-64-12-10-62-8-6-60-2;16-13-8-6-11(7-9-13)14-10-17-15(19-18-14)12-4-2-1-3-5-12;1-3-5-7-9-11-13-15-12(16-14-11)10-8-6-4-2;5-1-3-7-9-4(2-6)10-8-3/h3-47H2,1-2H3,(H,52,58);1-10H,16H2;3-10H2,1-2H3;1-2,5-6H2.

What are the key properties of [6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline?

[6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline has a molecular weight of 1775.12 g/mol, XLogP of 2.71, 81 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(aminomethyl)-1,2,4,5-tetrazin-3-yl]methanamine;3,6-dipentyl-1,2,4,5-tetrazine;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[6-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxobutyl]-1,2,4,5-tetrazin-3-yl]methyl]acetamide;4-(3-phenyl-1,2,4-triazin-6-yl)aniline is sourced from PubChem (CID 158304535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).