N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide

C8H12N2O8 — CID 19706256

IUPACN,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide
SMILESO=C(C#CC(=O)NCC(O)(O)O)NCC(O)(O)O
InChIInChI=1S/C8H12N2O8/c11-5(9-3-7(13,14)15)1-2-6(12)10-4-8(16,17)18/h13-18H,3-4H2,(H,9,11)(H,10,12)
InChIKeyGCKYEJBQYZOLOX-UHFFFAOYSA-N
MW264.19 g/mol
LogP-5.52
Rot. Bonds4

About N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide

N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide (PubChem CID 19706256) has the molecular formula C8H12N2O8 and a molecular weight of 264.19 g/mol. Its IUPAC name is N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide.

Molecular Properties

Compound NameN,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide
PubChem CID19706256
Molecular FormulaC8H12N2O8
Molecular Weight264.19 g/mol
Exact Mass264.06
IUPAC NameN,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide
SMILESO=C(C#CC(=O)NCC(O)(O)O)NCC(O)(O)O
InChIInChI=1S/C8H12N2O8/c11-5(9-3-7(13,14)15)1-2-6(12)10-4-8(16,17)18/h13-18H,3-4H2,(H,9,11)(H,10,12)
InChIKeyGCKYEJBQYZOLOX-UHFFFAOYSA-N
XLogP-5.52
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.19
LogP ≤ 5-5.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2-hydroxyethyl)but-2-ynediamide
CID 20722253
N'-(2,2,2-trihydroxyethyl)but-2-ynediamide
CID 88345687

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide?
The IUPAC name of N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide (CID 19706256) is N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide.
What is the SMILES notation for N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide?
The canonical SMILES for N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide is O=C(C#CC(=O)NCC(O)(O)O)NCC(O)(O)O.
What is the InChIKey of N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide?
The InChIKey is GCKYEJBQYZOLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O8/c11-5(9-3-7(13,14)15)1-2-6(12)10-4-8(16,17)18/h13-18H,3-4H2,(H,9,11)(H,10,12).
What are the key properties of N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide?
N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide has a molecular weight of 264.19 g/mol, XLogP of -5.52, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,2,2-trihydroxyethyl)but-2-ynediamide is sourced from PubChem (CID 19706256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).