2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate

C50H95N3O12 — CID 171658884

About 2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate

2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate (PubChem CID 171658884) has the molecular formula C50H95N3O12 and a molecular weight of 930.32 g/mol. Its IUPAC name is 2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate.

Molecular Properties

• Compound Name: 2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
• PubChem CID: 171658884
• Molecular Formula: C50H95N3O12
• Molecular Weight: 930.32 g/mol
• Exact Mass: 929.69
• IUPAC Name: 2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
• SMILES: CCCCCCOC(CCC(=O)OCCOC(=O)CCN(CCCN1CCN(C)CC1)CCC(=O)OCCOC(=O)CCC(OCCCCCC)OCCCCCC)OCCCCCC
• InChI: InChI=1S/C50H95N3O12/c1-6-10-14-18-37-62-49(63-38-19-15-11-7-2)25-23-45(54)58-41-43-60-47(56)27-31-52(29-22-30-53-35-33-51(5)34-36-53)32-28-48(57)61-44-42-59-46(55)24-26-50(64-39-20-16-12-8-3)65-40-21-17-13-9-4/h49-50H,6-44H2,1-5H3
• InChIKey: JCEKGLNYVZBVTE-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 151.84 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.32
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

The IUPAC name of 2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate (CID 171658884) is 2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate.

What is the SMILES notation for 2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

The canonical SMILES for 2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate is CCCCCCOC(CCC(=O)OCCOC(=O)CCN(CCCN1CCN(C)CC1)CCC(=O)OCCOC(=O)CCC(OCCCCCC)OCCCCCC)OCCCCCC.

What is the InChIKey of 2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

The InChIKey is JCEKGLNYVZBVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H95N3O12/c1-6-10-14-18-37-62-49(63-38-19-15-11-7-2)25-23-45(54)58-41-43-60-47(56)27-31-52(29-22-30-53-35-33-51(5)34-36-53)32-28-48(57)61-44-42-59-46(55)24-26-50(64-39-20-16-12-8-3)65-40-21-17-13-9-4/h49-50H,6-44H2,1-5H3.

What are the key properties of 2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate?

2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate has a molecular weight of 930.32 g/mol, XLogP of 8.48, 46 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate is sourced from PubChem (CID 171658884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).