[3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium

C25H50NO11+ — CID 58444878

About [3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium

[3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium (PubChem CID 58444878) has the molecular formula C25H50NO11+ and a molecular weight of 540.67 g/mol. Its IUPAC name is [3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium.

Molecular Properties

• Compound Name: [3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
• PubChem CID: 58444878
• Molecular Formula: C25H50NO11+
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.34
• IUPAC Name: [3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
• SMILES: C=CCOCOCC(O)COCC(CC)(COCC(O)C[NH+](CCO)CCO)C(O)CCOCOC=C
• InChI: InChI=1S/C25H49NO11/c1-4-12-33-21-37-17-23(30)16-36-19-25(5-2,24(31)7-13-34-20-32-6-3)18-35-15-22(29)14-26(8-10-27)9-11-28/h4,6,22-24,27-31H,1,3,5,7-21H2,2H3/p+1
• InChIKey: RFLBKJXMNBYKKR-UHFFFAOYSA-O
• XLogP: -1.93
• TPSA: 160.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium?

The IUPAC name of [3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium (CID 58444878) is [3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium.

What is the SMILES notation for [3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium?

The canonical SMILES for [3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium is C=CCOCOCC(O)COCC(CC)(COCC(O)C[NH+](CCO)CCO)C(O)CCOCOC=C.

What is the InChIKey of [3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium?

The InChIKey is RFLBKJXMNBYKKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H49NO11/c1-4-12-33-21-37-17-23(30)16-36-19-25(5-2,24(31)7-13-34-20-32-6-3)18-35-15-22(29)14-26(8-10-27)9-11-28/h4,6,22-24,27-31H,1,3,5,7-21H2,2H3/p+1.

What are the key properties of [3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium?

[3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium has a molecular weight of 540.67 g/mol, XLogP of -1.93, 28 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(ethenoxymethoxy)-2-ethyl-3-hydroxy-2-[[2-hydroxy-3-(prop-2-enoxymethoxy)propoxy]methyl]pentoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 58444878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).