2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium

C90H183N6O5+ — CID 57081297

About 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium

2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium (PubChem CID 57081297) has the molecular formula C90H183N6O5+ and a molecular weight of 1429.49 g/mol. Its IUPAC name is 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium
• PubChem CID: 57081297
• Molecular Formula: C90H183N6O5+
• Molecular Weight: 1429.49 g/mol
• Exact Mass: 1428.42
• IUPAC Name: 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium
• SMILES: CCCCCCCCC=CCCCCCCCCOC(OCCCCCCCCCCCCCCCCCC)C(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C90H182N6O5/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-82-98-89(99-83-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)90(100-84-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3,101-85-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)86-96(5,6)81-80-95-88(97)87(94-79-73-76-92)74-71-77-93-78-72-75-91/h35,37,39,41,87,89,93-94H,7-34,36,38,40,42-86,91-92H2,1-6H3/p+1
• InChIKey: WDNNWSFKTLWOCH-UHFFFAOYSA-O
• XLogP: 24.89
• TPSA: 142.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 88
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1429.49
LogP ≤ 5	24.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium?

The IUPAC name of 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium (CID 57081297) is 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium.

What is the SMILES notation for 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium?

The canonical SMILES for 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium is CCCCCCCCC=CCCCCCCCCOC(OCCCCCCCCCCCCCCCCCC)C(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)(OCCCCCCCCC=CCCCCCCCC)OCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium?

The InChIKey is WDNNWSFKTLWOCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C90H182N6O5/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-82-98-89(99-83-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)90(100-84-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3,101-85-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4)86-96(5,6)81-80-95-88(97)87(94-79-73-76-92)74-71-77-93-78-72-75-91/h35,37,39,41,87,89,93-94H,7-34,36,38,40,42-86,91-92H2,1-6H3/p+1.

What are the key properties of 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium?

2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium has a molecular weight of 1429.49 g/mol, XLogP of 24.89, 88 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethyl-[2,3-bis(octadec-9-enoxy)-2,3-dioctadecoxypropyl]-dimethylazanium is sourced from PubChem (CID 57081297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).