[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium

C38H74N2O21+2 — CID 58163399

About [3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium

[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium (PubChem CID 58163399) has the molecular formula C38H74N2O21+2 and a molecular weight of 895.00 g/mol. Its IUPAC name is [3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium.

Molecular Properties

• Compound Name: [3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
• PubChem CID: 58163399
• Molecular Formula: C38H74N2O21+2
• Molecular Weight: 895.00 g/mol
• Exact Mass: 894.48
• IUPAC Name: [3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
• SMILES: C=CC(=O)OCC(O)COC(COCC(O)COCC(O)C[NH+](CCO)CCO)COCC(O)COC(CCOCC(O)C[NH+](CCO)CCO)OCC(O)COC(=O)C=C
• InChI: InChI=1S/C38H72N2O21/c1-3-36(51)58-23-33(49)22-57-35(27-55-20-31(47)19-54-18-30(46)16-40(8-12-43)9-13-44)28-56-21-32(48)25-60-38(61-26-34(50)24-59-37(52)4-2)5-14-53-17-29(45)15-39(6-10-41)7-11-42/h3-4,29-35,38,41-50H,1-2,5-28H2/p+2
• InChIKey: KJRXKWBIRYVRRW-UHFFFAOYSA-P
• XLogP: -8.45
• TPSA: 328.39 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.00
LogP ≤ 5	-8.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium?

The IUPAC name of [3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium (CID 58163399) is [3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium.

What is the SMILES notation for [3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium?

The canonical SMILES for [3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium is C=CC(=O)OCC(O)COC(COCC(O)COCC(O)C[NH+](CCO)CCO)COCC(O)COC(CCOCC(O)C[NH+](CCO)CCO)OCC(O)COC(=O)C=C.

What is the InChIKey of [3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium?

The InChIKey is KJRXKWBIRYVRRW-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H72N2O21/c1-3-36(51)58-23-33(49)22-57-35(27-55-20-31(47)19-54-18-30(46)16-40(8-12-43)9-13-44)28-56-21-32(48)25-60-38(61-26-34(50)24-59-37(52)4-2)5-14-53-17-29(45)15-39(6-10-41)7-11-42/h3-4,29-35,38,41-50H,1-2,5-28H2/p+2.

What are the key properties of [3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium?

[3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium has a molecular weight of 895.00 g/mol, XLogP of -8.45, 44 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[3-[3-[3-[3-[bis(2-hydroxyethyl)azaniumyl]-2-hydroxypropoxy]-1-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 58163399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).