3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine

C26H58N4O9 — CID 59459957

About 3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine

3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine (PubChem CID 59459957) has the molecular formula C26H58N4O9 and a molecular weight of 570.77 g/mol. Its IUPAC name is 3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine.

Molecular Properties

• Compound Name: 3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine
• PubChem CID: 59459957
• Molecular Formula: C26H58N4O9
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.42
• IUPAC Name: 3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine
• SMILES: NCCCOCCOCC(COCC(COCCOCCCN)OCCOCCCN)OCCOCCCN
• InChI: InChI=1S/C26H58N4O9/c27-5-1-9-31-13-15-35-21-25(38-19-17-33-11-3-7-29)23-37-24-26(39-20-18-34-12-4-8-30)22-36-16-14-32-10-2-6-28/h25-26H,1-24,27-30H2
• InChIKey: KRTHPAYOALSMMN-UHFFFAOYSA-N
• XLogP: -0.73
• TPSA: 187.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine?

The IUPAC name of 3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine (CID 59459957) is 3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine.

What is the SMILES notation for 3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine?

The canonical SMILES for 3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine is NCCCOCCOCC(COCC(COCCOCCCN)OCCOCCCN)OCCOCCCN.

What is the InChIKey of 3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine?

The InChIKey is KRTHPAYOALSMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H58N4O9/c27-5-1-9-31-13-15-35-21-25(38-19-17-33-11-3-7-29)23-37-24-26(39-20-18-34-12-4-8-30)22-36-16-14-32-10-2-6-28/h25-26H,1-24,27-30H2.

What are the key properties of 3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine?

3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine has a molecular weight of 570.77 g/mol, XLogP of -0.73, 34 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-(3-aminopropoxy)ethoxy]-3-[2,3-bis[2-(3-aminopropoxy)ethoxy]propoxy]propoxy]ethoxy]propan-1-amine is sourced from PubChem (CID 59459957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).