[1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid

C33H37N3O10P2 — CID 90089164

About [1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 90089164) has the molecular formula C33H37N3O10P2 and a molecular weight of 697.62 g/mol. Its IUPAC name is [1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid
• PubChem CID: 90089164
• Molecular Formula: C33H37N3O10P2
• Molecular Weight: 697.62 g/mol
• Exact Mass: 697.20
• IUPAC Name: [1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid
• SMILES: CN(CCCOc1cccc(/C=N/NC(=O)COCc2ccc3ccc4cccc5ccc2c3c45)c1)CCC(O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C33H37N3O10P2/c1-36(17-15-33(38,47(39,40)41)48(42,43)44)16-4-18-46-28-8-2-5-23(19-28)20-34-35-30(37)22-45-21-27-12-11-26-10-9-24-6-3-7-25-13-14-29(27)32(26)31(24)25/h2-3,5-14,19-20,38H,4,15-18,21-22H2,1H3,(H,35,37)(H2,39,40,41)(H2,42,43,44)/b34-20+
• InChIKey: SKBPPOLBTRZJDT-QXUDOOCXSA-N
• XLogP: 4.34
• TPSA: 198.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid?

The IUPAC name of [1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid (CID 90089164) is [1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid.

What is the SMILES notation for [1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid?

The canonical SMILES for [1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid is CN(CCCOc1cccc(/C=N/NC(=O)COCc2ccc3ccc4cccc5ccc2c3c45)c1)CCC(O)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of [1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid?

The InChIKey is SKBPPOLBTRZJDT-QXUDOOCXSA-N. The full InChI is InChI=1S/C33H37N3O10P2/c1-36(17-15-33(38,47(39,40)41)48(42,43)44)16-4-18-46-28-8-2-5-23(19-28)20-34-35-30(37)22-45-21-27-12-11-26-10-9-24-6-3-7-25-13-14-29(27)32(26)31(24)25/h2-3,5-14,19-20,38H,4,15-18,21-22H2,1H3,(H,35,37)(H2,39,40,41)(H2,42,43,44)/b34-20+.

What are the key properties of [1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid?

[1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 697.62 g/mol, XLogP of 4.34, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[methyl-[3-[3-[(E)-[[2-(pyren-1-ylmethoxy)acetyl]hydrazinylidene]methyl]phenoxy]propyl]amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 90089164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).