N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C37H54N6O11 — CID 169106842

About N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 169106842) has the molecular formula C37H54N6O11 and a molecular weight of 758.87 g/mol. Its IUPAC name is N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 169106842
• Molecular Formula: C37H54N6O11
• Molecular Weight: 758.87 g/mol
• Exact Mass: 758.39
• IUPAC Name: N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: Cc1ccc(C(c2cccc(C(=O)O)n2)N2CCOCCOCCN(Cc3cccc(C)n3)CCOCCOCC2)cc1.NOOCCNC=O.O=CO
• InChI: InChI=1S/C33H44N4O6.C3H8N2O3.CH2O2/c1-26-9-11-28(12-10-26)32(30-7-4-8-31(35-30)33(38)39)37-15-19-42-23-21-40-17-13-36(14-18-41-22-24-43-20-16-37)25-29-6-3-5-27(2)34-29;4-8-7-2-1-5-3-6;2-1-3/h3-12,32H,13-25H2,1-2H3,(H,38,39);3H,1-2,4H2,(H,5,6);1H,(H,2,3)
• InChIKey: VTTHAMCMGHGSKN-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 217.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.87
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 169106842) is N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is Cc1ccc(C(c2cccc(C(=O)O)n2)N2CCOCCOCCN(Cc3cccc(C)n3)CCOCCOCC2)cc1.NOOCCNC=O.O=CO.

What is the InChIKey of N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is VTTHAMCMGHGSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O6.C3H8N2O3.CH2O2/c1-26-9-11-28(12-10-26)32(30-7-4-8-31(35-30)33(38)39)37-15-19-42-23-21-40-17-13-36(14-18-41-22-24-43-20-16-37)25-29-6-3-5-27(2)34-29;4-8-7-2-1-5-3-6;2-1-3/h3-12,32H,13-25H2,1-2H3,(H,38,39);3H,1-2,4H2,(H,5,6);1H,(H,2,3).

What are the key properties of N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 758.87 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoperoxyethyl)formamide;formic acid;6-[(4-methylphenyl)-[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 169106842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).