1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol

C58H121N5O4 — CID 155677711

About 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol

1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol (PubChem CID 155677711) has the molecular formula C58H121N5O4 and a molecular weight of 952.64 g/mol. Its IUPAC name is 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol
• PubChem CID: 155677711
• Molecular Formula: C58H121N5O4
• Molecular Weight: 952.64 g/mol
• Exact Mass: 951.94
• IUPAC Name: 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol
• SMILES: CCCCCCCCCCC(O)CNCCN1CCN(CCN(CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC1
• InChI: InChI=1S/C58H121N5O4/c1-5-9-13-17-21-25-29-33-37-55(64)51-59-41-42-60-43-45-61(46-44-60)47-48-62(52-56(65)38-34-30-26-22-18-14-10-6-2)49-50-63(53-57(66)39-35-31-27-23-19-15-11-7-3)54-58(67)40-36-32-28-24-20-16-12-8-4/h55-59,64-67H,5-54H2,1-4H3
• InChIKey: JIUUZRALOVAUCN-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 105.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.64
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol?

The IUPAC name of 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol (CID 155677711) is 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol.

What is the SMILES notation for 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol?

The canonical SMILES for 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol is CCCCCCCCCCC(O)CNCCN1CCN(CCN(CCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)CC1.

What is the InChIKey of 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol?

The InChIKey is JIUUZRALOVAUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H121N5O4/c1-5-9-13-17-21-25-29-33-37-55(64)51-59-41-42-60-43-45-61(46-44-60)47-48-62(52-56(65)38-34-30-26-22-18-14-10-6-2)49-50-63(53-57(66)39-35-31-27-23-19-15-11-7-3)54-58(67)40-36-32-28-24-20-16-12-8-4/h55-59,64-67H,5-54H2,1-4H3.

What are the key properties of 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol?

1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol has a molecular weight of 952.64 g/mol, XLogP of 12.36, 53 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol is sourced from PubChem (CID 155677711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).