(2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate

C25H22NO2+ — CID 139739211

IUPAC(2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2c3ccccc3cc[n+]2Cc2ccccc2)c1
InChIInChI=1S/C25H22NO2/c1-18-12-13-19(2)23(16-18)28-25(27)24-22-11-7-6-10-21(22)14-15-26(24)17-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3/q+1
InChIKeyYWTUJMCDZYYSNG-UHFFFAOYSA-N
MW368.46 g/mol
LogP5.01
Rot. Bonds4

About (2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate

(2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate (PubChem CID 139739211) has the molecular formula C25H22NO2+ and a molecular weight of 368.46 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
PubChem CID139739211
Molecular FormulaC25H22NO2+
Molecular Weight368.46 g/mol
Exact Mass368.16
IUPAC Name(2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2c3ccccc3cc[n+]2Cc2ccccc2)c1
InChIInChI=1S/C25H22NO2/c1-18-12-13-19(2)23(16-18)28-25(27)24-22-11-7-6-10-21(22)14-15-26(24)17-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3/q+1
InChIKeyYWTUJMCDZYYSNG-UHFFFAOYSA-N
XLogP5.01
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 2-benzylisoquinolin-2-ium-1-carboxylate
CID 139739871
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
(2,5-dimethylphenyl) 1-benzylquinolin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742947
(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone
CID 139739304
(4-hydroxyphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739599
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511
(2,5-dimethylphenyl) 3-(methoxymethyl)benzoate
CID 78809316
(2-methylphenyl) 1-benzylpyrazin-1-ium-2-carboxylate
CID 139736813
2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 20990513
1-(2-benzylisoquinolin-2-ium-1-yl)-2,2-dimethylpropan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740310
1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739876
methyl 1-benzylquinolin-1-ium-4-carboxylate
CID 134821073

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate?
The IUPAC name of (2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate (CID 139739211) is (2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate is Cc1ccc(C)c(OC(=O)c2c3ccccc3cc[n+]2Cc2ccccc2)c1.
What is the InChIKey of (2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate?
The InChIKey is YWTUJMCDZYYSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NO2/c1-18-12-13-19(2)23(16-18)28-25(27)24-22-11-7-6-10-21(22)14-15-26(24)17-20-8-4-3-5-9-20/h3-16H,17H2,1-2H3/q+1.
What are the key properties of (2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate?
(2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 2-benzylisoquinolin-2-ium-1-carboxylate is sourced from PubChem (CID 139739211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).