ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate

C20H19ClNO2+ — CID 5099723

IUPACethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate
SMILESCCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClNO2/c1-2-24-20(23)14-22-12-11-16-5-3-4-6-18(16)19(22)13-15-7-9-17(21)10-8-15/h3-12H,2,13-14H2,1H3/q+1
InChIKeyLBUHIHYKAGUWTC-UHFFFAOYSA-N
MW340.83 g/mol
LogP3.93
Rot. Bonds5

About ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate

ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate (PubChem CID 5099723) has the molecular formula C20H19ClNO2+ and a molecular weight of 340.83 g/mol. Its IUPAC name is ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate
PubChem CID5099723
Molecular FormulaC20H19ClNO2+
Molecular Weight340.83 g/mol
Exact Mass340.11
IUPAC Nameethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate
SMILESCCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClNO2/c1-2-24-20(23)14-22-12-11-16-5-3-4-6-18(16)19(22)13-15-7-9-17(21)10-8-15/h3-12H,2,13-14H2,1H3/q+1
InChIKeyLBUHIHYKAGUWTC-UHFFFAOYSA-N
XLogP3.93
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.93
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-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate (CID 5099723) is ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate is CCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate?
The InChIKey is LBUHIHYKAGUWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClNO2/c1-2-24-20(23)14-22-12-11-16-5-3-4-6-18(16)19(22)13-15-7-9-17(21)10-8-15/h3-12H,2,13-14H2,1H3/q+1.
What are the key properties of ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate?
ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate has a molecular weight of 340.83 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate is sourced from PubChem (CID 5099723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).