acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol

C23H24Br3N7O5 — CID 146051337

About acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol

acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 146051337) has the molecular formula C23H24Br3N7O5 and a molecular weight of 718.20 g/mol. Its IUPAC name is acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
• PubChem CID: 146051337
• Molecular Formula: C23H24Br3N7O5
• Molecular Weight: 718.20 g/mol
• Exact Mass: 714.94
• IUPAC Name: acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
• SMILES: CC(=O)O.Cc1ccc(Nc2nc(N/N=C/c3cc(Br)c(O)c(Br)c3O)nc(N3CCOCC3)n2)c(Br)c1
• InChI: InChI=1S/C21H20Br3N7O3.C2H4O2/c1-11-2-3-15(13(22)8-11)26-19-27-20(29-21(28-19)31-4-6-34-7-5-31)30-25-10-12-9-14(23)18(33)16(24)17(12)32;1-2(3)4/h2-3,8-10,32-33H,4-7H2,1H3,(H2,26,27,28,29,30);1H3,(H,3,4)/b25-10+
• InChIKey: UQSRAVMTIHZLLF-LPFBMCEESA-N
• XLogP: 5.00
• TPSA: 165.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.20
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?

The IUPAC name of acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol (CID 146051337) is acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol.

What is the SMILES notation for acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?

The canonical SMILES for acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol is CC(=O)O.Cc1ccc(Nc2nc(N/N=C/c3cc(Br)c(O)c(Br)c3O)nc(N3CCOCC3)n2)c(Br)c1.

What is the InChIKey of acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?

The InChIKey is UQSRAVMTIHZLLF-LPFBMCEESA-N. The full InChI is InChI=1S/C21H20Br3N7O3.C2H4O2/c1-11-2-3-15(13(22)8-11)26-19-27-20(29-21(28-19)31-4-6-34-7-5-31)30-25-10-12-9-14(23)18(33)16(24)17(12)32;1-2(3)4/h2-3,8-10,32-33H,4-7H2,1H3,(H2,26,27,28,29,30);1H3,(H,3,4)/b25-10+;.

What are the key properties of acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?

acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 718.20 g/mol, XLogP of 5.00, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2,4-dibromo-6-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 146051337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).