ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide

C14H20INO2 — CID 3075737

IUPACethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide
SMILESCCOC(=O)C[N+]1(C)CCCc2ccccc21.[I-]
InChIInChI=1S/C14H20NO2.HI/c1-3-17-14(16)11-15(2)10-6-8-12-7-4-5-9-13(12)15;/h4-5,7,9H,3,6,8,10-11H2,1-2H3;1H/q+1;/p-1
InChIKeyYSUMIELKUXKBAF-UHFFFAOYSA-M
MW361.22 g/mol
LogP-0.86
Rot. Bonds3

About ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide

ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide (PubChem CID 3075737) has the molecular formula C14H20INO2 and a molecular weight of 361.22 g/mol. Its IUPAC name is ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide.

Molecular Properties

Compound Nameethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide
PubChem CID3075737
Molecular FormulaC14H20INO2
Molecular Weight361.22 g/mol
Exact Mass361.05
IUPAC Nameethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide
SMILESCCOC(=O)C[N+]1(C)CCCc2ccccc21.[I-]
InChIInChI=1S/C14H20NO2.HI/c1-3-17-14(16)11-15(2)10-6-8-12-7-4-5-9-13(12)15;/h4-5,7,9H,3,6,8,10-11H2,1-2H3;1H/q+1;/p-1
InChIKeyYSUMIELKUXKBAF-UHFFFAOYSA-M
XLogP-0.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate 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 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide?
The IUPAC name of ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide (CID 3075737) is ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide.
What is the SMILES notation for ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide?
The canonical SMILES for ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide is CCOC(=O)C[N+]1(C)CCCc2ccccc21.[I-].
What is the InChIKey of ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide?
The InChIKey is YSUMIELKUXKBAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20NO2.HI/c1-3-17-14(16)11-15(2)10-6-8-12-7-4-5-9-13(12)15;/h4-5,7,9H,3,6,8,10-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide?
ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide has a molecular weight of 361.22 g/mol, XLogP of -0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methyl-3,4-dihydro-2H-quinolin-1-ium-1-yl)acetate iodide is sourced from PubChem (CID 3075737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).