decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate

C15H29N2O2S+ — CID 5157332

IUPACdecyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
SMILESCCCCCCCCCCOC(=O)C[N+]1=C(N)SCC1
InChIInChI=1S/C15H28N2O2S/c1-2-3-4-5-6-7-8-9-11-19-14(18)13-17-10-12-20-15(17)16/h16H,2-13H2,1H3/p+1
InChIKeyWPKXWTFSTJVGLD-UHFFFAOYSA-O
MW301.48 g/mol
LogP2.74
Rot. Bonds11

About decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate

decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate (PubChem CID 5157332) has the molecular formula C15H29N2O2S+ and a molecular weight of 301.48 g/mol. Its IUPAC name is decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate.

Molecular Properties

Compound Namedecyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
PubChem CID5157332
Molecular FormulaC15H29N2O2S+
Molecular Weight301.48 g/mol
Exact Mass301.19
IUPAC Namedecyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate
SMILESCCCCCCCCCCOC(=O)C[N+]1=C(N)SCC1
InChIInChI=1S/C15H28N2O2S/c1-2-3-4-5-6-7-8-9-11-19-14(18)13-17-10-12-20-15(17)16/h16H,2-13H2,1H3/p+1
InChIKeyWPKXWTFSTJVGLD-UHFFFAOYSA-O
XLogP2.74
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
The IUPAC name of decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate (CID 5157332) is decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate.
What is the SMILES notation for decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
The canonical SMILES for decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate is CCCCCCCCCCOC(=O)C[N+]1=C(N)SCC1.
What is the InChIKey of decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
The InChIKey is WPKXWTFSTJVGLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H28N2O2S/c1-2-3-4-5-6-7-8-9-11-19-14(18)13-17-10-12-20-15(17)16/h16H,2-13H2,1H3/p+1.
What are the key properties of decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate?
decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate has a molecular weight of 301.48 g/mol, XLogP of 2.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate is sourced from PubChem (CID 5157332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).