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

C15H29ClN2O2S — CID 43834416

IUPACdecyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate chloride
SMILESCCCCCCCCCCOC(=O)C[N+]1=C(N)SCC1.[Cl-]
InChIInChI=1S/C15H28N2O2S.ClH/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;1H
InChIKeyWURKHOZHGYINMG-UHFFFAOYSA-N
MW336.93 g/mol
LogP-0.25
Rot. Bonds11

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

decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate chloride (PubChem CID 43834416) has the molecular formula C15H29ClN2O2S and a molecular weight of 336.93 g/mol. Its IUPAC name is decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate chloride.

Molecular Properties

Compound Namedecyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate chloride
PubChem CID43834416
Molecular FormulaC15H29ClN2O2S
Molecular Weight336.93 g/mol
Exact Mass336.16
IUPAC Namedecyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate chloride
SMILESCCCCCCCCCCOC(=O)C[N+]1=C(N)SCC1.[Cl-]
InChIInChI=1S/C15H28N2O2S.ClH/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;1H
InChIKeyWURKHOZHGYINMG-UHFFFAOYSA-N
XLogP-0.25
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.93
LogP ≤ 5-0.25
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 chloride?
The IUPAC name of decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate chloride (CID 43834416) is decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate chloride.
What is the SMILES notation for decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate chloride?
The canonical SMILES for decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate chloride is CCCCCCCCCCOC(=O)C[N+]1=C(N)SCC1.[Cl-].
What is the InChIKey of decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate chloride?
The InChIKey is WURKHOZHGYINMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S.ClH/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;1H.
What are the key properties of decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate chloride?
decyl 2-(2-amino-4,5-dihydro-1,3-thiazol-3-ium-3-yl)acetate chloride has a molecular weight of 336.93 g/mol, XLogP of -0.25, 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 chloride is sourced from PubChem (CID 43834416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).