1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol

C52H106N6O2 — CID 66777862

About 1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol

1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol (PubChem CID 66777862) has the molecular formula C52H106N6O2 and a molecular weight of 847.46 g/mol. Its IUPAC name is 1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol.

Molecular Properties

• Compound Name: 1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol
• PubChem CID: 66777862
• Molecular Formula: C52H106N6O2
• Molecular Weight: 847.46 g/mol
• Exact Mass: 846.84
• IUPAC Name: 1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol
• SMILES: CCCCCCCCC=CCCCCCC(CCNCCCN1CCN(CCCNCCC(CCCCCC=CCCCCCCCC)CC(O)CN)CC1)CC(O)CN
• InChI: InChI=1S/C52H106N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-49(45-51(59)47-53)33-37-55-35-29-39-57-41-43-58(44-42-57)40-30-36-56-38-34-50(46-52(60)48-54)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-52,55-56,59-60H,3-16,21-48,53-54H2,1-2H3
• InChIKey: DGGZRVNGGQUQIO-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 123.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.46
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol?

The IUPAC name of 1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol (CID 66777862) is 1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol.

What is the SMILES notation for 1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol?

The canonical SMILES for 1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol is CCCCCCCCC=CCCCCCC(CCNCCCN1CCN(CCCNCCC(CCCCCC=CCCCCCCCC)CC(O)CN)CC1)CC(O)CN.

What is the InChIKey of 1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol?

The InChIKey is DGGZRVNGGQUQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H106N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-49(45-51(59)47-53)33-37-55-35-29-39-57-41-43-58(44-42-57)40-30-36-56-38-34-50(46-52(60)48-54)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49-52,55-56,59-60H,3-16,21-48,53-54H2,1-2H3.

What are the key properties of 1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol?

1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol has a molecular weight of 847.46 g/mol, XLogP of 10.51, 46 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[2-[3-[4-[3-[3-(3-amino-2-hydroxypropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propylamino]ethyl]nonadec-10-en-2-ol is sourced from PubChem (CID 66777862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).