6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate

C54H105N3O15 — CID 176741166

About 6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate

6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate (PubChem CID 176741166) has the molecular formula C54H105N3O15 and a molecular weight of 1036.44 g/mol. Its IUPAC name is 6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: 6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate
• PubChem CID: 176741166
• Molecular Formula: C54H105N3O15
• Molecular Weight: 1036.44 g/mol
• Exact Mass: 1035.75
• IUPAC Name: 6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate
• SMILES: CCCCCCOCOCCCCCCOC(=O)C(O)CN1CCN(CCN(CC(O)C(=O)OCCCCCCOCOCCCCCC)CC(O)C(=O)OCCCCCCOCOCCCCCC)CC1
• InChI: InChI=1S/C54H105N3O15/c1-4-7-10-19-34-64-46-67-37-22-13-16-25-40-70-52(61)49(58)43-56-31-28-55(29-32-56)30-33-57(44-50(59)53(62)71-41-26-17-14-23-38-68-47-65-35-20-11-8-5-2)45-51(60)54(63)72-42-27-18-15-24-39-69-48-66-36-21-12-9-6-3/h49-51,58-60H,4-48H2,1-3H3
• InChIKey: DJYJAEWGMMYVGN-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 204.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 54
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.44
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate?

The IUPAC name of 6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate (CID 176741166) is 6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate.

What is the SMILES notation for 6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate?

The canonical SMILES for 6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate is CCCCCCOCOCCCCCCOC(=O)C(O)CN1CCN(CCN(CC(O)C(=O)OCCCCCCOCOCCCCCC)CC(O)C(=O)OCCCCCCOCOCCCCCC)CC1.

What is the InChIKey of 6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate?

The InChIKey is DJYJAEWGMMYVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H105N3O15/c1-4-7-10-19-34-64-46-67-37-22-13-16-25-40-70-52(61)49(58)43-56-31-28-55(29-32-56)30-33-57(44-50(59)53(62)71-41-26-17-14-23-38-68-47-65-35-20-11-8-5-2)45-51(60)54(63)72-42-27-18-15-24-39-69-48-66-36-21-12-9-6-3/h49-51,58-60H,4-48H2,1-3H3.

What are the key properties of 6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate?

6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate has a molecular weight of 1036.44 g/mol, XLogP of 7.01, 54 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(hexoxymethoxy)hexyl 3-[4-[2-[bis[3-[6-(hexoxymethoxy)hexoxy]-2-hydroxy-3-oxopropyl]amino]ethyl]piperazin-1-yl]-2-hydroxypropanoate is sourced from PubChem (CID 176741166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).