(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine

C34H63NO3Si — CID 11497779

IUPAC(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)OC[C@@H]1NCc1ccccc1
InChIInChI=1S/C34H63NO3Si/c1-9-10-11-12-13-14-15-16-17-18-19-23-26-31(38-39(7,8)33(2,3)4)32-30(28-36-34(5,6)37-32)35-27-29-24-21-20-22-25-29/h20-22,24-25,30-32,35H,9-19,23,26-28H2,1-8H3/t30-,31-,32+/m0/s1
InChIKeyDAZRZQGALTWTJU-OWHBQTKESA-N
MW561.97 g/mol
LogP9.78
Rot. Bonds19

About (4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine

(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 11497779) has the molecular formula C34H63NO3Si and a molecular weight of 561.97 g/mol. Its IUPAC name is (4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound Name(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID11497779
Molecular FormulaC34H63NO3Si
Molecular Weight561.97 g/mol
Exact Mass561.46
IUPAC Name(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)OC[C@@H]1NCc1ccccc1
InChIInChI=1S/C34H63NO3Si/c1-9-10-11-12-13-14-15-16-17-18-19-23-26-31(38-39(7,8)33(2,3)4)32-30(28-36-34(5,6)37-32)35-27-29-24-21-20-22-25-29/h20-22,24-25,30-32,35H,9-19,23,26-28H2,1-8H3/t30-,31-,32+/m0/s1
InChIKeyDAZRZQGALTWTJU-OWHBQTKESA-N
XLogP9.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.97
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of (4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine (CID 11497779) is (4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for (4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for (4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine is CCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)OC[C@@H]1NCc1ccccc1.
What is the InChIKey of (4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is DAZRZQGALTWTJU-OWHBQTKESA-N. The full InChI is InChI=1S/C34H63NO3Si/c1-9-10-11-12-13-14-15-16-17-18-19-23-26-31(38-39(7,8)33(2,3)4)32-30(28-36-34(5,6)37-32)35-27-29-24-21-20-22-25-29/h20-22,24-25,30-32,35H,9-19,23,26-28H2,1-8H3/t30-,31-,32+/m0/s1.
What are the key properties of (4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine?
(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 561.97 g/mol, XLogP of 9.78, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 11497779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).