ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide

C17H21IN2O3 — CID 70580113

IUPACethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide
SMILESC=C(c1occ(C)[n+]1C)N(C)c1ccc(C(=O)OCC)cc1.[I-]
InChIInChI=1S/C17H21N2O3.HI/c1-6-21-17(20)14-7-9-15(10-8-14)19(5)13(3)16-18(4)12(2)11-22-16;/h7-11H,3,6H2,1-2,4-5H3;1H/q+1;/p-1
InChIKeyDCZVWKVLANFYSW-UHFFFAOYSA-M
MW428.27 g/mol
LogP-0.30
Rot. Bonds5

About ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide

ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide (PubChem CID 70580113) has the molecular formula C17H21IN2O3 and a molecular weight of 428.27 g/mol. Its IUPAC name is ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide.

Molecular Properties

Compound Nameethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide
PubChem CID70580113
Molecular FormulaC17H21IN2O3
Molecular Weight428.27 g/mol
Exact Mass428.06
IUPAC Nameethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide
SMILESC=C(c1occ(C)[n+]1C)N(C)c1ccc(C(=O)OCC)cc1.[I-]
InChIInChI=1S/C17H21N2O3.HI/c1-6-21-17(20)14-7-9-15(10-8-14)19(5)13(3)16-18(4)12(2)11-22-16;/h7-11H,3,6H2,1-2,4-5H3;1H/q+1;/p-1
InChIKeyDCZVWKVLANFYSW-UHFFFAOYSA-M
XLogP-0.30
TPSA46.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide?
The IUPAC name of ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide (CID 70580113) is ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide.
What is the SMILES notation for ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide?
The canonical SMILES for ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide is C=C(c1occ(C)[n+]1C)N(C)c1ccc(C(=O)OCC)cc1.[I-].
What is the InChIKey of ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide?
The InChIKey is DCZVWKVLANFYSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N2O3.HI/c1-6-21-17(20)14-7-9-15(10-8-14)19(5)13(3)16-18(4)12(2)11-22-16;/h7-11H,3,6H2,1-2,4-5H3;1H/q+1;/p-1.
What are the key properties of ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide?
ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide has a molecular weight of 428.27 g/mol, XLogP of -0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3,4-dimethyl-1,3-oxazol-3-ium-2-yl)ethenyl-methylamino]benzoate iodide is sourced from PubChem (CID 70580113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).