N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide

C56H89NO4 — CID 14401295

IUPACN-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide
SMILESCCCCCCCCCCCCCCCCOCC(O)CN(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C56H89NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-47-60-50-54(58)49-57(55(59)45-37-26-24-22-20-18-16-14-12-10-8-6-4-2)46-48-61-56(51-39-31-28-32-40-51,52-41-33-29-34-42-52)53-43-35-30-36-44-53/h28-36,39-44,54,58H,3-27,37-38,45-50H2,1-2H3
InChIKeyQEPCTWBTBFYKKY-UHFFFAOYSA-N
MW840.33 g/mol
LogP15.16
Rot. Bonds40

About N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide

N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide (PubChem CID 14401295) has the molecular formula C56H89NO4 and a molecular weight of 840.33 g/mol. Its IUPAC name is N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide.

Molecular Properties

Compound NameN-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide
PubChem CID14401295
Molecular FormulaC56H89NO4
Molecular Weight840.33 g/mol
Exact Mass839.68
IUPAC NameN-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide
SMILESCCCCCCCCCCCCCCCCOCC(O)CN(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C56H89NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-47-60-50-54(58)49-57(55(59)45-37-26-24-22-20-18-16-14-12-10-8-6-4-2)46-48-61-56(51-39-31-28-32-40-51,52-41-33-29-34-42-52)53-43-35-30-36-44-53/h28-36,39-44,54,58H,3-27,37-38,45-50H2,1-2H3
InChIKeyQEPCTWBTBFYKKY-UHFFFAOYSA-N
XLogP15.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.33
LogP ≤ 515.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide?
The IUPAC name of N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide (CID 14401295) is N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide.
What is the SMILES notation for N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide?
The canonical SMILES for N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide is CCCCCCCCCCCCCCCCOCC(O)CN(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide?
The InChIKey is QEPCTWBTBFYKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H89NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-47-60-50-54(58)49-57(55(59)45-37-26-24-22-20-18-16-14-12-10-8-6-4-2)46-48-61-56(51-39-31-28-32-40-51,52-41-33-29-34-42-52)53-43-35-30-36-44-53/h28-36,39-44,54,58H,3-27,37-38,45-50H2,1-2H3.
What are the key properties of N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide?
N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide has a molecular weight of 840.33 g/mol, XLogP of 15.16, 40 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hexadecoxy-2-hydroxypropyl)-N-(2-trityloxyethyl)hexadecanamide is sourced from PubChem (CID 14401295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).