benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate

C22H22NO2+ — CID 170335598

IUPACbenzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate
SMILESCc1c[n+](C)c(-c2ccccc2C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22NO2/c1-16-9-7-8-12-19(16)21-13-20(17(2)14-23(21)3)22(24)25-15-18-10-5-4-6-11-18/h4-14H,15H2,1-3H3/q+1
InChIKeyCQTYMDUUZFLNSR-UHFFFAOYSA-N
MW332.42 g/mol
LogP4.15
Rot. Bonds4

About benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate

benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate (PubChem CID 170335598) has the molecular formula C22H22NO2+ and a molecular weight of 332.42 g/mol. Its IUPAC name is benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate
PubChem CID170335598
Molecular FormulaC22H22NO2+
Molecular Weight332.42 g/mol
Exact Mass332.16
IUPAC Namebenzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate
SMILESCc1c[n+](C)c(-c2ccccc2C)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22NO2/c1-16-9-7-8-12-19(16)21-13-20(17(2)14-23(21)3)22(24)25-15-18-10-5-4-6-11-18/h4-14H,15H2,1-3H3/q+1
InChIKeyCQTYMDUUZFLNSR-UHFFFAOYSA-N
XLogP4.15
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.15
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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Related Compounds

benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
benzyl 4-bromo-2-methylbenzoate
CID 22568915
benzyl 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079
benzyl 2-cyano-3-methylbenzoate
CID 172648951
benzyl 2-cyano-5-methylbenzoate
CID 172648962
benzyl 2-(2-formylphenyl)-3-methylbenzoate
CID 170993305
benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate
CID 167248449
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
benzyl 2-hydroxy-5-methyl-3-phenylbenzoate
CID 59014793
benzyl 2-cyano-5-fluorobenzoate
CID 172648964
benzyl 3,5-dimethylbenzoate
CID 54359872
2-phenylmethoxycarbonylterephthalic acid
CID 69248635

Frequently Asked Questions

What is the IUPAC name of benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate?
The IUPAC name of benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate (CID 170335598) is benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate.
What is the SMILES notation for benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate?
The canonical SMILES for benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate is Cc1c[n+](C)c(-c2ccccc2C)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate?
The InChIKey is CQTYMDUUZFLNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO2/c1-16-9-7-8-12-19(16)21-13-20(17(2)14-23(21)3)22(24)25-15-18-10-5-4-6-11-18/h4-14H,15H2,1-3H3/q+1.
What are the key properties of benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate?
benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 170335598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).