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

IUPAC4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde
SMILESN/C(=C\N(N)CCOCCOCCOC1CC(O)C(O)C(CO)O1)c1ccc(C=O)cc1
InChIInChI=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-
InChIKeyOIDMRFYHLPRJCN-ATVHPVEESA-N
MW455.51 g/mol
LogP-1.19
Rot. Bonds14

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 Name4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde
PubChem CID163289913
Molecular FormulaC21H33N3O8
Molecular Weight455.51 g/mol
Exact Mass455.23
IUPAC Name4-[(Z)-1-amino-2-[amino-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]amino]ethenyl]benzaldehyde
SMILESN/C(=C\N(N)CCOCCOCCOC1CC(O)C(O)C(CO)O1)c1ccc(C=O)cc1
InChIInChI=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-
InChIKeyOIDMRFYHLPRJCN-ATVHPVEESA-N
XLogP-1.19
TPSA169.96 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

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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).