Ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol

C₉H₂₃NO₄ — CID 156729791

About Ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol

Ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol (PubChem CID 156729791) has the molecular formula C₉H₂₃NO₄ and a molecular weight of 209.29 g/mol. Its IUPAC name is ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol.

Molecular Properties

• Compound Name: Ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol
• PubChem CID: 156729791
• Molecular Formula: C₉H₂₃NO₄
• Molecular Weight: 209.29 g/mol
• Exact Mass: 209.16
• IUPAC Name: ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol
• SMILES: CC.CCC(O)NC(CO)(CO)CO
• InChI: InChI=1S/C7H17NO4.C2H6/c1-2-6(12)8-7(3-9,4-10)5-11;1-2/h6,8-12H,2-5H2,1H3;1-2H3
• InChIKey: GBDSMWKAUXVZOE-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 92.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	209.29
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol?

The IUPAC name of Ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol (CID 156729791) is ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol.

What is the SMILES notation for Ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol?

The canonical SMILES for Ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol is CC.CCC(O)NC(CO)(CO)CO.

What is the InChIKey of Ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol?

The InChIKey is GBDSMWKAUXVZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO4.C2H6/c1-2-6(12)8-7(3-9,4-10)5-11;1-2/h6,8-12H,2-5H2,1H3;1-2H3.

What are the key properties of Ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol?

Ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol has a molecular weight of 209.29 g/mol, XLogP of -0.95, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;2-(hydroxymethyl)-2-(1-hydroxypropylamino)propane-1,3-diol is sourced from PubChem (CID 156729791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156729791 — identifiers, structure, computed properties (public domain)

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