methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate

C19H19NO3 — CID 71485526

IUPACmethyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2=[N+]([O-])C(C)(C)Cc3ccccc32)cc1
InChIInChI=1S/C19H19NO3/c1-19(2)12-15-6-4-5-7-16(15)17(20(19)22)13-8-10-14(11-9-13)18(21)23-3/h4-11H,12H2,1-3H3
InChIKeyWQWITUUPRNCMDT-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.16
Rot. Bonds2

About methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate

methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate (PubChem CID 71485526) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate
PubChem CID71485526
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate
SMILESCOC(=O)c1ccc(C2=[N+]([O-])C(C)(C)Cc3ccccc32)cc1
InChIInChI=1S/C19H19NO3/c1-19(2)12-15-6-4-5-7-16(15)17(20(19)22)13-8-10-14(11-9-13)18(21)23-3/h4-11H,12H2,1-3H3
InChIKeyWQWITUUPRNCMDT-UHFFFAOYSA-N
XLogP3.16
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate?
The IUPAC name of methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate (CID 71485526) is methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate?
The canonical SMILES for methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate is COC(=O)c1ccc(C2=[N+]([O-])C(C)(C)Cc3ccccc32)cc1.
What is the InChIKey of methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate?
The InChIKey is WQWITUUPRNCMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-19(2)12-15-6-4-5-7-16(15)17(20(19)22)13-8-10-14(11-9-13)18(21)23-3/h4-11H,12H2,1-3H3.
What are the key properties of methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate?
methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate has a molecular weight of 309.37 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-dimethyl-2-oxido-4H-isoquinolin-2-ium-1-yl)benzoate is sourced from PubChem (CID 71485526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).