methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate

C23H29N3O8S2 — CID 162317201

IUPACmethanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(Nc2ccccc2)nc(Nc2ccccc2)c(C)c1C.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C21H21N3O2.2CH4O3S/c1-14-15(2)19(22-16-10-6-4-7-11-16)24-20(18(14)21(25)26-3)23-17-12-8-5-9-13-17;2*1-5(2,3)4/h4-13H,1-3H3,(H2,22,23,24);2*1H3,(H,2,3,4)
InChIKeyNRTBXUNJAFRAFV-UHFFFAOYSA-N
MW539.63 g/mol
LogP3.98
Rot. Bonds5

About methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate

methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate (PubChem CID 162317201) has the molecular formula C23H29N3O8S2 and a molecular weight of 539.63 g/mol. Its IUPAC name is methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate
PubChem CID162317201
Molecular FormulaC23H29N3O8S2
Molecular Weight539.63 g/mol
Exact Mass539.14
IUPAC Namemethanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate
SMILESCOC(=O)c1c(Nc2ccccc2)nc(Nc2ccccc2)c(C)c1C.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C21H21N3O2.2CH4O3S/c1-14-15(2)19(22-16-10-6-4-7-11-16)24-20(18(14)21(25)26-3)23-17-12-8-5-9-13-17;2*1-5(2,3)4/h4-13H,1-3H3,(H2,22,23,24);2*1H3,(H,2,3,4)
InChIKeyNRTBXUNJAFRAFV-UHFFFAOYSA-N
XLogP3.98
TPSA171.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-2-N,6-N-diphenylpyridine-2,6-diamine;methanesulfonic acid
CID 162337786
methanesulfonic acid;5-methyl-2-N,4-N,6-N-triphenylpyrimidine-2,4,6-triamine;trioxidanylsulfanylmethane
CID 159056252
methyl 3-amino-5-anilino-6-chloropyrazine-2-carboxylate
CID 95561624
2,3-dianilino-5,6-dimethylterephthalic acid
CID 19027235
methyl 4-anilinothieno[3,2-c]pyridine-6-carboxylate
CID 53321904
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
2-amino-4-anilino-6-methylpyrimidine-5-carboxylic acid
CID 150188567
N-phenylaniline;sulfuric acid
CID 11486
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676
methane;methyl 4-anilinobenzoate
CID 160948347
dimethyl 3,4-dimethylnaphthalene-1,2-dicarboxylate
CID 151167949

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate?
The IUPAC name of methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate (CID 162317201) is methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate.
What is the SMILES notation for methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate?
The canonical SMILES for methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate is COC(=O)c1c(Nc2ccccc2)nc(Nc2ccccc2)c(C)c1C.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate?
The InChIKey is NRTBXUNJAFRAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.2CH4O3S/c1-14-15(2)19(22-16-10-6-4-7-11-16)24-20(18(14)21(25)26-3)23-17-12-8-5-9-13-17;2*1-5(2,3)4/h4-13H,1-3H3,(H2,22,23,24);2*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate?
methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate has a molecular weight of 539.63 g/mol, XLogP of 3.98, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;methyl 2,6-dianilino-4,5-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 162317201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).