2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride

C22H20ClN9O7 — CID 136611937

About 2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride

2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride (PubChem CID 136611937) has the molecular formula C22H20ClN9O7 and a molecular weight of 557.91 g/mol. Its IUPAC name is 2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride.

Molecular Properties

• Compound Name: 2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride
• PubChem CID: 136611937
• Molecular Formula: C22H20ClN9O7
• Molecular Weight: 557.91 g/mol
• Exact Mass: 557.12
• IUPAC Name: 2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride
• SMILES: COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)n2)cc1.Cl
• InChI: InChI=1S/C22H19N9O7.ClH/c1-37-16-6-4-14(5-7-16)25-21-26-20(23-12-17-3-2-8-38-17)27-22(28-21)29-24-11-13-9-15(30(33)34)10-18(19(13)32)31(35)36;/h2-11,32H,12H2,1H3,(H3,23,25,26,27,28,29);1H/b24-11+
• InChIKey: NDBWXRJEHBZZCX-IQIGYLCLSA-N
• XLogP: 4.22
• TPSA: 216.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.91
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride?

The IUPAC name of 2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride (CID 136611937) is 2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride.

What is the SMILES notation for 2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride?

The canonical SMILES for 2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride is COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)n2)cc1.Cl.

What is the InChIKey of 2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride?

The InChIKey is NDBWXRJEHBZZCX-IQIGYLCLSA-N. The full InChI is InChI=1S/C22H19N9O7.ClH/c1-37-16-6-4-14(5-7-16)25-21-26-20(23-12-17-3-2-8-38-17)27-22(28-21)29-24-11-13-9-15(30(33)34)10-18(19(13)32)31(35)36;/h2-11,32H,12H2,1H3,(H3,23,25,26,27,28,29);1H/b24-11+;.

What are the key properties of 2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride?

2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride has a molecular weight of 557.91 g/mol, XLogP of 4.22, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol;hydrochloride is sourced from PubChem (CID 136611937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).