ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride

C20H20ClNO2 — CID 15945027

IUPACethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride
SMILESCCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccccc1.[Cl-]
InChIInChI=1S/C20H20NO2.ClH/c1-2-23-20(22)15-21-13-12-17-10-6-7-11-18(17)19(21)14-16-8-4-3-5-9-16;/h3-13H,2,14-15H2,1H3;1H/q+1;/p-1
InChIKeyQYFJTXHCKCDOLJ-UHFFFAOYSA-M
MW341.84 g/mol
LogP0.29
Rot. Bonds5

About ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride

ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride (PubChem CID 15945027) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride.

Molecular Properties

Compound Nameethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride
PubChem CID15945027
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Nameethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride
SMILESCCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccccc1.[Cl-]
InChIInChI=1S/C20H20NO2.ClH/c1-2-23-20(22)15-21-13-12-17-10-6-7-11-18(17)19(21)14-16-8-4-3-5-9-16;/h3-13H,2,14-15H2,1H3;1H/q+1;/p-1
InChIKeyQYFJTXHCKCDOLJ-UHFFFAOYSA-M
XLogP0.29
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride?
The IUPAC name of ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride (CID 15945027) is ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride.
What is the SMILES notation for ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride?
The canonical SMILES for ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride is CCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccccc1.[Cl-].
What is the InChIKey of ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride?
The InChIKey is QYFJTXHCKCDOLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20NO2.ClH/c1-2-23-20(22)15-21-13-12-17-10-6-7-11-18(17)19(21)14-16-8-4-3-5-9-16;/h3-13H,2,14-15H2,1H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride?
ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride has a molecular weight of 341.84 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzylisoquinolin-2-ium-2-yl)acetate chloride is sourced from PubChem (CID 15945027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).