(2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine

C43H87NO3Si3 — CID 134846352

About (2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine

(2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine (PubChem CID 134846352) has the molecular formula C43H87NO3Si3 and a molecular weight of 750.43 g/mol. Its IUPAC name is (2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine.

Molecular Properties

• Compound Name: (2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine
• PubChem CID: 134846352
• Molecular Formula: C43H87NO3Si3
• Molecular Weight: 750.43 g/mol
• Exact Mass: 749.60
• IUPAC Name: (2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine
• SMILES: CCCCCCCCCCCCCC[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)NCc1ccccc1
• InChI: InChI=1S/C43H87NO3Si3/c1-17-18-19-20-21-22-23-24-25-26-27-31-34-39(46-49(13,14)42(5,6)7)40(47-50(15,16)43(8,9)10)38(36-45-48(11,12)41(2,3)4)44-35-37-32-29-28-30-33-37/h28-30,32-33,38-40,44H,17-27,31,34-36H2,1-16H3/t38-,39-,40-/m0/s1
• InChIKey: XJBDJWNTMPXDMN-MXVPUGLGSA-N
• XLogP: 14.04
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.43
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine?

The IUPAC name of (2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine (CID 134846352) is (2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine.

What is the SMILES notation for (2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine?

The canonical SMILES for (2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine is CCCCCCCCCCCCCC[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)NCc1ccccc1.

What is the InChIKey of (2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine?

The InChIKey is XJBDJWNTMPXDMN-MXVPUGLGSA-N. The full InChI is InChI=1S/C43H87NO3Si3/c1-17-18-19-20-21-22-23-24-25-26-27-31-34-39(46-49(13,14)42(5,6)7)40(47-50(15,16)43(8,9)10)38(36-45-48(11,12)41(2,3)4)44-35-37-32-29-28-30-33-37/h28-30,32-33,38-40,44H,17-27,31,34-36H2,1-16H3/t38-,39-,40-/m0/s1.

What are the key properties of (2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine?

(2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine has a molecular weight of 750.43 g/mol, XLogP of 14.04, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-N-benzyl-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadecan-2-amine is sourced from PubChem (CID 134846352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).