[(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate

C21H34NO4PSi — CID 101180278

IUPAC[(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate
SMILESCC[C@@H](/C=C/CN(CC#C[Si](C)(C)C)Cc1ccccc1)OP(=O)(OC)OC
InChIInChI=1S/C21H34NO4PSi/c1-7-21(26-27(23,24-2)25-3)15-11-16-22(17-12-18-28(4,5)6)19-20-13-9-8-10-14-20/h8-11,13-15,21H,7,16-17,19H2,1-6H3/b15-11+/t21-/m0/s1
InChIKeyQADNIKNESXOABO-GLHYLFFDSA-N
MW423.57 g/mol
LogP5.12
Rot. Bonds11

About [(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate

[(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate (PubChem CID 101180278) has the molecular formula C21H34NO4PSi and a molecular weight of 423.57 g/mol. Its IUPAC name is [(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate.

Molecular Properties

Compound Name[(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate
PubChem CID101180278
Molecular FormulaC21H34NO4PSi
Molecular Weight423.57 g/mol
Exact Mass423.20
IUPAC Name[(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate
SMILESCC[C@@H](/C=C/CN(CC#C[Si](C)(C)C)Cc1ccccc1)OP(=O)(OC)OC
InChIInChI=1S/C21H34NO4PSi/c1-7-21(26-27(23,24-2)25-3)15-11-16-22(17-12-18-28(4,5)6)19-20-13-9-8-10-14-20/h8-11,13-15,21H,7,16-17,19H2,1-6H3/b15-11+/t21-/m0/s1
InChIKeyQADNIKNESXOABO-GLHYLFFDSA-N
XLogP5.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate?
The IUPAC name of [(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate (CID 101180278) is [(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate.
What is the SMILES notation for [(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate?
The canonical SMILES for [(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate is CC[C@@H](/C=C/CN(CC#C[Si](C)(C)C)Cc1ccccc1)OP(=O)(OC)OC.
What is the InChIKey of [(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate?
The InChIKey is QADNIKNESXOABO-GLHYLFFDSA-N. The full InChI is InChI=1S/C21H34NO4PSi/c1-7-21(26-27(23,24-2)25-3)15-11-16-22(17-12-18-28(4,5)6)19-20-13-9-8-10-14-20/h8-11,13-15,21H,7,16-17,19H2,1-6H3/b15-11+/t21-/m0/s1.
What are the key properties of [(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate?
[(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate has a molecular weight of 423.57 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-6-[benzyl(3-trimethylsilylprop-2-ynyl)amino]hex-4-en-3-yl] dimethyl phosphate is sourced from PubChem (CID 101180278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).