(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine

C36H79NO3Si3 — CID 11365820

IUPAC(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine
SMILESCCCCCCCCCCCC[C@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H79NO3Si3/c1-17-18-19-20-21-22-23-24-25-26-27-31(39-42(13,14)35(5,6)7)28-29-33(40-43(15,16)36(8,9)10)32(37)30-38-41(11,12)34(2,3)4/h28-29,31-33H,17-27,30,37H2,1-16H3/b29-28+/t31-,32+,33-/m1/s1
InChIKeyYNLPIFHHSQLWAK-GBIVXHQOSA-N
MW658.29 g/mol
LogP11.98
Rot. Bonds21

About (E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine

(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine (PubChem CID 11365820) has the molecular formula C36H79NO3Si3 and a molecular weight of 658.29 g/mol. Its IUPAC name is (E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine.

Molecular Properties

Compound Name(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine
PubChem CID11365820
Molecular FormulaC36H79NO3Si3
Molecular Weight658.29 g/mol
Exact Mass657.54
IUPAC Name(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine
SMILESCCCCCCCCCCCC[C@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H79NO3Si3/c1-17-18-19-20-21-22-23-24-25-26-27-31(39-42(13,14)35(5,6)7)28-29-33(40-43(15,16)36(8,9)10)32(37)30-38-41(11,12)34(2,3)4/h28-29,31-33H,17-27,30,37H2,1-16H3/b29-28+/t31-,32+,33-/m1/s1
InChIKeyYNLPIFHHSQLWAK-GBIVXHQOSA-N
XLogP11.98
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.29
LogP ≤ 511.98
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine
CID 12989721
(2S,3S,4R)-2-amino-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadecan-4-ol
CID 10864535
tert-butyl-(1-iodooct-1-en-3-yloxy)-dimethylsilane
CID 53400857
[(2R)-1-oxo-1-[[(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-yl]amino]tetracosan-2-yl] acetate
CID 11513609
2-[tert-butyl(dimethyl)silyl]oxytridecanal
CID 170917454
trimethyl-[(E,1R,4S)-1-nonyl-4-trimethylsilyloxyundec-2-enoxy]silane
CID 10027087
trimethyl-[(E,6S,9R)-9-trimethylsilyloxyoctadec-7-en-6-yl]oxysilane
CID 10025621
(2S)-2-[tert-butyl(dimethyl)silyl]oxyheptanal
CID 10490533
4-[tert-butyl(dimethyl)silyl]oxyoct-2-enal
CID 71343055
tert-butyl-dimethyl-[(3R)-1-tributylstannyloct-1-en-3-yl]oxysilane
CID 173153144
(2R)-1-[tert-butyl(dimethyl)silyl]oxyundecan-2-ol
CID 11266641
1-[tert-butyl(dimethyl)silyl]oxyhenicosan-2-ol
CID 168831338

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine?
The IUPAC name of (E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine (CID 11365820) is (E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine.
What is the SMILES notation for (E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine?
The canonical SMILES for (E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine is CCCCCCCCCCCC[C@H](/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine?
The InChIKey is YNLPIFHHSQLWAK-GBIVXHQOSA-N. The full InChI is InChI=1S/C36H79NO3Si3/c1-17-18-19-20-21-22-23-24-25-26-27-31(39-42(13,14)35(5,6)7)28-29-33(40-43(15,16)36(8,9)10)32(37)30-38-41(11,12)34(2,3)4/h28-29,31-33H,17-27,30,37H2,1-16H3/b29-28+/t31-,32+,33-/m1/s1.
What are the key properties of (E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine?
(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine has a molecular weight of 658.29 g/mol, XLogP of 11.98, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine is sourced from PubChem (CID 11365820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).