[1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate

C58H91NO5 — CID 19982437

IUPAC[1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCOCC(CN(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C58H91NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-39-48-62-51-56(64-52(3)60)50-59(57(61)46-38-27-25-23-21-19-17-15-13-11-9-7-5-2)47-49-63-58(53-40-32-29-33-41-53,54-42-34-30-35-43-54)55-44-36-31-37-45-55/h29-37,40-45,56H,4-28,38-39,46-51H2,1-3H3
InChIKeyJDHNZGKGVQSPMC-UHFFFAOYSA-N
MW882.37 g/mol
LogP15.73
Rot. Bonds41

About [1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate

[1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate (PubChem CID 19982437) has the molecular formula C58H91NO5 and a molecular weight of 882.37 g/mol. Its IUPAC name is [1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate
PubChem CID19982437
Molecular FormulaC58H91NO5
Molecular Weight882.37 g/mol
Exact Mass881.69
IUPAC Name[1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate
SMILESCCCCCCCCCCCCCCCCOCC(CN(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C58H91NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-39-48-62-51-56(64-52(3)60)50-59(57(61)46-38-27-25-23-21-19-17-15-13-11-9-7-5-2)47-49-63-58(53-40-32-29-33-41-53,54-42-34-30-35-43-54)55-44-36-31-37-45-55/h29-37,40-45,56H,4-28,38-39,46-51H2,1-3H3
InChIKeyJDHNZGKGVQSPMC-UHFFFAOYSA-N
XLogP15.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.37
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate?
The IUPAC name of [1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate (CID 19982437) is [1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate.
What is the SMILES notation for [1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate?
The canonical SMILES for [1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate is CCCCCCCCCCCCCCCCOCC(CN(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of [1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate?
The InChIKey is JDHNZGKGVQSPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H91NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-39-48-62-51-56(64-52(3)60)50-59(57(61)46-38-27-25-23-21-19-17-15-13-11-9-7-5-2)47-49-63-58(53-40-32-29-33-41-53,54-42-34-30-35-43-54)55-44-36-31-37-45-55/h29-37,40-45,56H,4-28,38-39,46-51H2,1-3H3.
What are the key properties of [1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate?
[1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate has a molecular weight of 882.37 g/mol, XLogP of 15.73, 41 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[hexadecanoyl(2-trityloxyethyl)amino]-3-hexadecoxypropan-2-yl] acetate is sourced from PubChem (CID 19982437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).