1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol

C35H74N2O4 — CID 58527562

About 1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol

1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol (PubChem CID 58527562) has the molecular formula C35H74N2O4 and a molecular weight of 586.99 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol.

Molecular Properties

• Compound Name: 1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol
• PubChem CID: 58527562
• Molecular Formula: C35H74N2O4
• Molecular Weight: 586.99 g/mol
• Exact Mass: 586.56
• IUPAC Name: 1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol
• SMILES: CCCCCCCCCCCCC(O)CN(CCOCCOCCNC)CC(O)C(C)CCCCCCCCCC
• InChI: InChI=1S/C35H74N2O4/c1-5-7-9-11-13-15-16-18-20-22-24-34(38)31-37(26-28-41-30-29-40-27-25-36-4)32-35(39)33(3)23-21-19-17-14-12-10-8-6-2/h33-36,38-39H,5-32H2,1-4H3
• InChIKey: URWWMMBOAIEHAN-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 74.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.99
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol?

The IUPAC name of 1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol (CID 58527562) is 1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol.

What is the SMILES notation for 1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol?

The canonical SMILES for 1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol is CCCCCCCCCCCCC(O)CN(CCOCCOCCNC)CC(O)C(C)CCCCCCCCCC.

What is the InChIKey of 1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol?

The InChIKey is URWWMMBOAIEHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H74N2O4/c1-5-7-9-11-13-15-16-18-20-22-24-34(38)31-37(26-28-41-30-29-40-27-25-36-4)32-35(39)33(3)23-21-19-17-14-12-10-8-6-2/h33-36,38-39H,5-32H2,1-4H3.

What are the key properties of 1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol?

1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol has a molecular weight of 586.99 g/mol, XLogP of 7.74, 34 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol is sourced from PubChem (CID 58527562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).