[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate

C38H75NO4S — CID 149305108

IUPAC[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSCC(C)N)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H75NO4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)42-32-36(34-44-33-35(3)39)43-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36H,4-34,39H2,1-3H3
InChIKeyXXMZUROJMKHQQU-UHFFFAOYSA-N
MW642.09 g/mol
LogP11.48
Rot. Bonds35

About [3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate

[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 149305108) has the molecular formula C38H75NO4S and a molecular weight of 642.09 g/mol. Its IUPAC name is [3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID149305108
Molecular FormulaC38H75NO4S
Molecular Weight642.09 g/mol
Exact Mass641.54
IUPAC Name[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CSCC(C)N)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H75NO4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)42-32-36(34-44-33-35(3)39)43-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36H,4-34,39H2,1-3H3
InChIKeyXXMZUROJMKHQQU-UHFFFAOYSA-N
XLogP11.48
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.09
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 87724737
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 46206793
[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88656246
1-heptadecanoyloxybutan-2-yl octadecanoate
CID 70695679
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199
(3-hexadecanoyloxy-2-tetradecanoyloxypropyl) hexadecanoate
CID 545606
[(2S)-2-heptadecanoyloxy-3-octanoyloxypropyl] octadecanoate
CID 131778846
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) heptatriacontanoate
CID 165181713
(2-pentacosanoyloxy-3-pentadecanoyloxypropyl) tritriacontanoate
CID 165217744

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate (CID 149305108) is [3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C)N)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is XXMZUROJMKHQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)42-32-36(34-44-33-35(3)39)43-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36H,4-34,39H2,1-3H3.
What are the key properties of [3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate?
[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 642.09 g/mol, XLogP of 11.48, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 149305108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).