[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C22H19NO4 — CID 7833877

IUPAC[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2cc[n+]([O-])cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19NO4/c1-15-3-7-17(8-4-15)20(24)21(18-9-5-16(2)6-10-18)27-22(25)19-11-13-23(26)14-12-19/h3-14,21H,1-2H3/t21-/m1/s1
InChIKeyMBUGQBKCZOQURD-OAQYLSRUSA-N
MW361.40 g/mol
LogP3.72
Rot. Bonds5

About [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7833877) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7833877
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1ccc(C(=O)[C@H](OC(=O)c2cc[n+]([O-])cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19NO4/c1-15-3-7-17(8-4-15)20(24)21(18-9-5-16(2)6-10-18)27-22(25)19-11-13-23(26)14-12-19/h3-14,21H,1-2H3/t21-/m1/s1
InChIKeyMBUGQBKCZOQURD-OAQYLSRUSA-N
XLogP3.72
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663147
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 2409688
[1,2-bis(4-chlorophenyl)-2-oxoethyl] 4-chlorobenzoate
CID 11362139
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725581
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648365
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262210
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413613

Frequently Asked Questions

What is the IUPAC name of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7833877) is [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is Cc1ccc(C(=O)[C@H](OC(=O)c2cc[n+]([O-])cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is MBUGQBKCZOQURD-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19NO4/c1-15-3-7-17(8-4-15)20(24)21(18-9-5-16(2)6-10-18)27-22(25)19-11-13-23(26)14-12-19/h3-14,21H,1-2H3/t21-/m1/s1.
What are the key properties of [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7833877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).