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

C20H19BrClNO2 — CID 15945028

IUPACethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide
SMILESCCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H19ClNO2.BrH/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;1H/q+1;/p-1
InChIKeyIUQAOYLGFPTEJA-UHFFFAOYSA-M
MW420.73 g/mol
LogP0.94
Rot. Bonds5

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

ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide (PubChem CID 15945028) has the molecular formula C20H19BrClNO2 and a molecular weight of 420.73 g/mol. Its IUPAC name is ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide.

Molecular Properties

Compound Nameethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide
PubChem CID15945028
Molecular FormulaC20H19BrClNO2
Molecular Weight420.73 g/mol
Exact Mass419.03
IUPAC Nameethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide
SMILESCCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H19ClNO2.BrH/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;1H/q+1;/p-1
InChIKeyIUQAOYLGFPTEJA-UHFFFAOYSA-M
XLogP0.94
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.73
LogP ≤ 50.94
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 bromide?
The IUPAC name of ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide (CID 15945028) is ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide.
What is the SMILES notation for ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide?
The canonical SMILES for ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide is CCOC(=O)C[n+]1ccc2ccccc2c1Cc1ccc(Cl)cc1.[Br-].
What is the InChIKey of ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide?
The InChIKey is IUQAOYLGFPTEJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19ClNO2.BrH/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;1H/q+1;/p-1.
What are the key properties of ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide?
ethyl 2-[1-[(4-chlorophenyl)methyl]isoquinolin-2-ium-2-yl]acetate bromide has a molecular weight of 420.73 g/mol, XLogP of 0.94, 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 bromide is sourced from PubChem (CID 15945028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).