4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde

C21H33N3O8 — CID 163289913

About 4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde

4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde (PubChem CID 163289913) has the molecular formula C21H33N3O8 and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde
• PubChem CID: 163289913
• Molecular Formula: C21H33N3O8
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.23
• IUPAC Name: 4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde
• SMILES: N/C(=C\N(N)CCOCCOCCOC1CC(O)C(O)C(CO)O1)c1ccc(C=O)cc1
• InChI: InChI=1S/C21H33N3O8/c22-17(16-3-1-15(13-25)2-4-16)12-24(23)5-6-29-7-8-30-9-10-31-20-11-18(27)21(28)19(14-26)32-20/h1-4,12-13,18-21,26-28H,5-11,14,22-23H2/b17-12-
• InChIKey: OIDMRFYHLPRJCN-ATVHPVEESA-N
• XLogP: -1.19
• TPSA: 169.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde?

The IUPAC name of 4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde (CID 163289913) is 4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde.

What is the SMILES notation for 4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde?

The canonical SMILES for 4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde is N/C(=C\N(N)CCOCCOCCOC1CC(O)C(O)C(CO)O1)c1ccc(C=O)cc1.

What is the InChIKey of 4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde?

The InChIKey is OIDMRFYHLPRJCN-ATVHPVEESA-N. The full InChI is InChI=1S/C21H33N3O8/c22-17(16-3-1-15(13-25)2-4-16)12-24(23)5-6-29-7-8-30-9-10-31-20-11-18(27)21(28)19(14-26)32-20/h1-4,12-13,18-21,26-28H,5-11,14,22-23H2/b17-12-.

What are the key properties of 4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde?

4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde has a molecular weight of 455.51 g/mol, XLogP of -1.19, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde is sourced from PubChem (CID 163289913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).