(Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide

C36H72N2O4 — CID 155083872

About (Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide

(Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide (PubChem CID 155083872) has the molecular formula C36H72N2O4 and a molecular weight of 596.98 g/mol. Its IUPAC name is (Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide
• PubChem CID: 155083872
• Molecular Formula: C36H72N2O4
• Molecular Weight: 596.98 g/mol
• Exact Mass: 596.55
• IUPAC Name: (Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide
• SMILES: CCCC/C=C\CCCCCCCC(=O)NCCCN(CCCOCCCCCCCCCCC(C)C)CC(O)CO
• InChI: InChI=1S/C36H72N2O4/c1-4-5-6-7-8-9-10-11-15-18-21-26-36(41)37-27-23-28-38(32-35(40)33-39)29-24-31-42-30-22-19-16-13-12-14-17-20-25-34(2)3/h7-8,34-35,39-40H,4-6,9-33H2,1-3H3,(H,37,41)/b8-7-
• InChIKey: KQXMCRRPJSBASK-FPLPWBNLSA-N
• XLogP: 8.20
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.98
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide?

The IUPAC name of (Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide (CID 155083872) is (Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide.

What is the SMILES notation for (Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide?

The canonical SMILES for (Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide is CCCC/C=C\CCCCCCCC(=O)NCCCN(CCCOCCCCCCCCCCC(C)C)CC(O)CO.

What is the InChIKey of (Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide?

The InChIKey is KQXMCRRPJSBASK-FPLPWBNLSA-N. The full InChI is InChI=1S/C36H72N2O4/c1-4-5-6-7-8-9-10-11-15-18-21-26-36(41)37-27-23-28-38(32-35(40)33-39)29-24-31-42-30-22-19-16-13-12-14-17-20-25-34(2)3/h7-8,34-35,39-40H,4-6,9-33H2,1-3H3,(H,37,41)/b8-7-.

What are the key properties of (Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide?

(Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide has a molecular weight of 596.98 g/mol, XLogP of 8.20, 33 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-[2,3-dihydroxypropyl-[3-(11-methyldodecoxy)propyl]amino]propyl]tetradec-9-enamide is sourced from PubChem (CID 155083872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).