1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione

C8H18N4O6 — CID 57069467

IUPAC1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione
SMILESNCCNOC(O)C(=O)C(=O)C(O)ONCCN
InChIInChI=1S/C8H18N4O6/c9-1-3-11-17-7(15)5(13)6(14)8(16)18-12-4-2-10/h7-8,11-12,15-16H,1-4,9-10H2
InChIKeyYQHCIZBAGFJLMU-UHFFFAOYSA-N
MW266.25 g/mol
LogP-4.28
Rot. Bonds11

About 1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione

1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione (PubChem CID 57069467) has the molecular formula C8H18N4O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione.

Molecular Properties

Compound Name1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione
PubChem CID57069467
Molecular FormulaC8H18N4O6
Molecular Weight266.25 g/mol
Exact Mass266.12
IUPAC Name1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione
SMILESNCCNOC(O)C(=O)C(=O)C(O)ONCCN
InChIInChI=1S/C8H18N4O6/c9-1-3-11-17-7(15)5(13)6(14)8(16)18-12-4-2-10/h7-8,11-12,15-16H,1-4,9-10H2
InChIKeyYQHCIZBAGFJLMU-UHFFFAOYSA-N
XLogP-4.28
TPSA169.16 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.25
LogP ≤ 5-4.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione?
The IUPAC name of 1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione (CID 57069467) is 1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione.
What is the SMILES notation for 1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione?
The canonical SMILES for 1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione is NCCNOC(O)C(=O)C(=O)C(O)ONCCN.
What is the InChIKey of 1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione?
The InChIKey is YQHCIZBAGFJLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O6/c9-1-3-11-17-7(15)5(13)6(14)8(16)18-12-4-2-10/h7-8,11-12,15-16H,1-4,9-10H2.
What are the key properties of 1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione?
1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione has a molecular weight of 266.25 g/mol, XLogP of -4.28, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(2-aminoethylamino)oxy]-1,4-dihydroxybutane-2,3-dione is sourced from PubChem (CID 57069467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).