[2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate

C28H30N4O8 — CID 91122422

About [2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate

[2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate (PubChem CID 91122422) has the molecular formula C28H30N4O8 and a molecular weight of 550.57 g/mol. Its IUPAC name is [2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate
• PubChem CID: 91122422
• Molecular Formula: C28H30N4O8
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.21
• IUPAC Name: [2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate
• SMILES: CN(NN)C(N)C1OC(O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C28H30N4O8/c1-32(31-30)24(29)22-20(37-25(33)17-11-5-2-6-12-17)21(38-26(34)18-13-7-3-8-14-18)23(28(36)39-22)40-27(35)19-15-9-4-10-16-19/h2-16,20-24,28,31,36H,29-30H2,1H3
• InChIKey: GHAOOJHUMWNOPS-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 175.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate?

The IUPAC name of [2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate (CID 91122422) is [2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate.

What is the SMILES notation for [2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate?

The canonical SMILES for [2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate is CN(NN)C(N)C1OC(O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate?

The InChIKey is GHAOOJHUMWNOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O8/c1-32(31-30)24(29)22-20(37-25(33)17-11-5-2-6-12-17)21(38-26(34)18-13-7-3-8-14-18)23(28(36)39-22)40-27(35)19-15-9-4-10-16-19/h2-16,20-24,28,31,36H,29-30H2,1H3.

What are the key properties of [2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate?

[2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate has a molecular weight of 550.57 g/mol, XLogP of 0.98, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[amino-[hydrazinyl(methyl)amino]methyl]-3,5-dibenzoyloxy-6-hydroxyoxan-4-yl] benzoate is sourced from PubChem (CID 91122422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).