N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine

C52H106N6 — CID 66778060

About N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine

N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine (PubChem CID 66778060) has the molecular formula C52H106N6 and a molecular weight of 815.46 g/mol. Its IUPAC name is N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine.

Molecular Properties

• Compound Name: N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine
• PubChem CID: 66778060
• Molecular Formula: C52H106N6
• Molecular Weight: 815.46 g/mol
• Exact Mass: 814.85
• IUPAC Name: N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine
• SMILES: CCCCCCCCC=CCCCCCC(CCCN)CCNCCCN1CCN(CCCNCCC(CCCN)CCCCCC=CCCCCCCCC)CC1
• InChI: InChI=1S/C52H106N6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-51(35-29-39-53)37-43-55-41-31-45-57-47-49-58(50-48-57)46-32-42-56-44-38-52(36-30-40-54)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,51-52,55-56H,3-16,21-50,53-54H2,1-2H3
• InChIKey: LKIBDOVIACNTOR-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 82.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.46
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine?

The IUPAC name of N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine (CID 66778060) is N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine.

What is the SMILES notation for N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine?

The canonical SMILES for N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine is CCCCCCCCC=CCCCCCC(CCCN)CCNCCCN1CCN(CCCNCCC(CCCN)CCCCCC=CCCCCCCCC)CC1.

What is the InChIKey of N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine?

The InChIKey is LKIBDOVIACNTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H106N6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-51(35-29-39-53)37-43-55-41-31-45-57-47-49-58(50-48-57)46-32-42-56-44-38-52(36-30-40-54)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,51-52,55-56H,3-16,21-50,53-54H2,1-2H3.

What are the key properties of N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine?

N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine has a molecular weight of 815.46 g/mol, XLogP of 12.57, 46 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-[3-(3-aminopropyl)octadec-9-enylamino]propyl]piperazin-1-yl]propyl]-3-pentadec-6-enylhexane-1,6-diamine is sourced from PubChem (CID 66778060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).