(E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine

C47H85NO3Si3 — CID 134863632

About (E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine

(E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine (PubChem CID 134863632) has the molecular formula C47H85NO3Si3 and a molecular weight of 796.46 g/mol. Its IUPAC name is (E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine.

Molecular Properties

• Compound Name: (E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine
• PubChem CID: 134863632
• Molecular Formula: C47H85NO3Si3
• Molecular Weight: 796.46 g/mol
• Exact Mass: 795.58
• IUPAC Name: (E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine
• SMILES: CCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C47H85NO3Si3/c1-17-18-19-20-21-22-23-24-31-36-43(50-53(13,14)46(5,6)7)44(51-54(15,16)47(8,9)10)42(39-49-52(11,12)45(2,3)4)48(37-40-32-27-25-28-33-40)38-41-34-29-26-30-35-41/h25-36,42-44H,17-24,37-39H2,1-16H3/b36-31+/t42-,43+,44-/m0/s1
• InChIKey: OSCCFIQFOXOEPB-KZYDRAJSSA-N
• XLogP: 14.56
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.46
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine?

The IUPAC name of (E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine (CID 134863632) is (E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine.

What is the SMILES notation for (E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine?

The canonical SMILES for (E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine is CCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine?

The InChIKey is OSCCFIQFOXOEPB-KZYDRAJSSA-N. The full InChI is InChI=1S/C47H85NO3Si3/c1-17-18-19-20-21-22-23-24-31-36-43(50-53(13,14)46(5,6)7)44(51-54(15,16)47(8,9)10)42(39-49-52(11,12)45(2,3)4)48(37-40-32-27-25-28-33-40)38-41-34-29-26-30-35-41/h25-36,42-44H,17-24,37-39H2,1-16H3/b36-31+/t42-,43+,44-/m0/s1.

What are the key properties of (E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine?

(E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine has a molecular weight of 796.46 g/mol, XLogP of 14.56, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S,4R)-N,N-dibenzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]pentadec-5-en-2-amine is sourced from PubChem (CID 134863632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).