2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate

C34H70N2O7Si — CID 158365217

IUPAC2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCNCCC(=O)OC(C)COC(=O)CCCCCNCCC[Si](OC)(OC)OC
InChIInChI=1S/C34H70N2O7Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-36-29-25-34(38)43-32(2)31-42-33(37)24-20-19-22-26-35-28-23-30-44(39-3,40-4)41-5/h32,35-36H,6-31H2,1-5H3
InChIKeyGTYJZMCWAUGMSJ-UHFFFAOYSA-N
MW647.03 g/mol
LogP7.34
Rot. Bonds34

About 2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate

2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate (PubChem CID 158365217) has the molecular formula C34H70N2O7Si and a molecular weight of 647.03 g/mol. Its IUPAC name is 2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate.

Molecular Properties

Compound Name2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate
PubChem CID158365217
Molecular FormulaC34H70N2O7Si
Molecular Weight647.03 g/mol
Exact Mass646.50
IUPAC Name2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCNCCC(=O)OC(C)COC(=O)CCCCCNCCC[Si](OC)(OC)OC
InChIInChI=1S/C34H70N2O7Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-36-29-25-34(38)43-32(2)31-42-33(37)24-20-19-22-26-35-28-23-30-44(39-3,40-4)41-5/h32,35-36H,6-31H2,1-5H3
InChIKeyGTYJZMCWAUGMSJ-UHFFFAOYSA-N
XLogP7.34
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.03
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
CID 87586362
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate?
The IUPAC name of 2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate (CID 158365217) is 2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate.
What is the SMILES notation for 2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate?
The canonical SMILES for 2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate is CCCCCCCCCCCCCCCCNCCC(=O)OC(C)COC(=O)CCCCCNCCC[Si](OC)(OC)OC.
What is the InChIKey of 2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate?
The InChIKey is GTYJZMCWAUGMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70N2O7Si/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-36-29-25-34(38)43-32(2)31-42-33(37)24-20-19-22-26-35-28-23-30-44(39-3,40-4)41-5/h32,35-36H,6-31H2,1-5H3.
What are the key properties of 2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate?
2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate has a molecular weight of 647.03 g/mol, XLogP of 7.34, 34 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hexadecylamino)propanoyloxy]propyl 6-(3-trimethoxysilylpropylamino)hexanoate is sourced from PubChem (CID 158365217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).