N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine

C29H52N2S — CID 11431117

IUPACN-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNCCN1CCSC1c1ccccc1
InChIInChI=1S/C29H52N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-24-25-31-26-27-32-29(31)28-21-18-17-19-22-28/h17-19,21-22,29-30H,2-16,20,23-27H2,1H3
InChIKeyLESIIUZFSHRZJY-UHFFFAOYSA-N
MW460.82 g/mol
LogP8.59
Rot. Bonds21

About N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine

N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine (PubChem CID 11431117) has the molecular formula C29H52N2S and a molecular weight of 460.82 g/mol. Its IUPAC name is N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine.

Molecular Properties

Compound NameN-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine
PubChem CID11431117
Molecular FormulaC29H52N2S
Molecular Weight460.82 g/mol
Exact Mass460.39
IUPAC NameN-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNCCN1CCSC1c1ccccc1
InChIInChI=1S/C29H52N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-24-25-31-26-27-32-29(31)28-21-18-17-19-22-28/h17-19,21-22,29-30H,2-16,20,23-27H2,1H3
InChIKeyLESIIUZFSHRZJY-UHFFFAOYSA-N
XLogP8.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.82
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine?
The IUPAC name of N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine (CID 11431117) is N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine.
What is the SMILES notation for N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine?
The canonical SMILES for N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine is CCCCCCCCCCCCCCCCCCNCCN1CCSC1c1ccccc1.
What is the InChIKey of N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine?
The InChIKey is LESIIUZFSHRZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-30-24-25-31-26-27-32-29(31)28-21-18-17-19-22-28/h17-19,21-22,29-30H,2-16,20,23-27H2,1H3.
What are the key properties of N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine?
N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine has a molecular weight of 460.82 g/mol, XLogP of 8.59, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-phenyl-1,3-thiazolidin-3-yl)ethyl]octadecan-1-amine is sourced from PubChem (CID 11431117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).