[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate

C25H31F3N4O10 — CID 156811869

About [4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate

[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 156811869) has the molecular formula C25H31F3N4O10 and a molecular weight of 604.54 g/mol. Its IUPAC name is [4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate
• PubChem CID: 156811869
• Molecular Formula: C25H31F3N4O10
• Molecular Weight: 604.54 g/mol
• Exact Mass: 604.20
• IUPAC Name: [4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate
• SMILES: NCCOCCOCCOCCOCCNc1c(OC(=O)C(F)(F)F)ccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C25H31F3N4O10/c26-25(27,28)24(37)42-17-3-1-15-19(23(36)32(22(15)35)16-2-4-18(33)31-21(16)34)20(17)30-6-8-39-10-12-41-14-13-40-11-9-38-7-5-29/h1,3,16,30H,2,4-14,29H2,(H,31,33,34)/t16-/m0/s1
• InChIKey: QKVRCBSHYZWKSE-INIZCTEOSA-N
• XLogP: -0.01
• TPSA: 184.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate (CID 156811869) is [4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate is NCCOCCOCCOCCOCCNc1c(OC(=O)C(F)(F)F)ccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O.

What is the InChIKey of [4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate?

The InChIKey is QKVRCBSHYZWKSE-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31F3N4O10/c26-25(27,28)24(37)42-17-3-1-15-19(23(36)32(22(15)35)16-2-4-18(33)31-21(16)34)20(17)30-6-8-39-10-12-41-14-13-40-11-9-38-7-5-29/h1,3,16,30H,2,4-14,29H2,(H,31,33,34)/t16-/m0/s1.

What are the key properties of [4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate?

[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 604.54 g/mol, XLogP of -0.01, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156811869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).