1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol

C40H86N4O3 — CID 162485170

About 1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol

1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol (PubChem CID 162485170) has the molecular formula C40H86N4O3 and a molecular weight of 671.15 g/mol. Its IUPAC name is 1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol
• PubChem CID: 162485170
• Molecular Formula: C40H86N4O3
• Molecular Weight: 671.15 g/mol
• Exact Mass: 670.67
• IUPAC Name: 1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol
• SMILES: CCCCCCCCCCC(O)CNCCN(CCNCC(O)CCCCCCCC)CCNCC(O)CCCCCCCCCC
• InChI: InChI=1S/C40H86N4O3/c1-4-7-10-13-16-18-21-24-27-39(46)36-42-30-33-44(32-29-41-35-38(45)26-23-20-15-12-9-6-3)34-31-43-37-40(47)28-25-22-19-17-14-11-8-5-2/h38-43,45-47H,4-37H2,1-3H3
• InChIKey: IFLKUSIACWDVQK-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 100.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.15
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol?

The IUPAC name of 1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol (CID 162485170) is 1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol.

What is the SMILES notation for 1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol?

The canonical SMILES for 1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol is CCCCCCCCCCC(O)CNCCN(CCNCC(O)CCCCCCCC)CCNCC(O)CCCCCCCCCC.

What is the InChIKey of 1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol?

The InChIKey is IFLKUSIACWDVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H86N4O3/c1-4-7-10-13-16-18-21-24-27-39(46)36-42-30-33-44(32-29-41-35-38(45)26-23-20-15-12-9-6-3)34-31-43-37-40(47)28-25-22-19-17-14-11-8-5-2/h38-43,45-47H,4-37H2,1-3H3.

What are the key properties of 1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol?

1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol has a molecular weight of 671.15 g/mol, XLogP of 7.95, 40 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-hydroxydecylamino)ethyl-[2-(2-hydroxydodecylamino)ethyl]amino]ethylamino]dodecan-2-ol is sourced from PubChem (CID 162485170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).