methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate

C24H25NO6S — CID 18974010

IUPACmethyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1cc(C)c(CCc2cc(S(C)(=O)=O)ccc2OCc2ccccc2)[n+]([O-])c1
InChIInChI=1S/C24H25NO6S/c1-17-13-20(24(26)30-2)15-25(27)22(17)11-9-19-14-21(32(3,28)29)10-12-23(19)31-16-18-7-5-4-6-8-18/h4-8,10,12-15H,9,11,16H2,1-3H3
InChIKeyBEDNIHVJBZWQTA-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.18
Rot. Bonds8

About methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate

methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 18974010) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate
PubChem CID18974010
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Namemethyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1cc(C)c(CCc2cc(S(C)(=O)=O)ccc2OCc2ccccc2)[n+]([O-])c1
InChIInChI=1S/C24H25NO6S/c1-17-13-20(24(26)30-2)15-25(27)22(17)11-9-19-14-21(32(3,28)29)10-12-23(19)31-16-18-7-5-4-6-8-18/h4-8,10,12-15H,9,11,16H2,1-3H3
InChIKeyBEDNIHVJBZWQTA-UHFFFAOYSA-N
XLogP3.18
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 4-[[4-(benzenesulfonylmethyl)-2-(2-phenylethyl)phenoxy]methyl]benzoate
CID 57218659
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate
CID 15239991
methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
CID 4059731
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate
CID 23359363
methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
CID 18974083
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate (CID 18974010) is methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate is COC(=O)c1cc(C)c(CCc2cc(S(C)(=O)=O)ccc2OCc2ccccc2)[n+]([O-])c1.
What is the InChIKey of methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is BEDNIHVJBZWQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-17-13-20(24(26)30-2)15-25(27)22(17)11-9-19-14-21(32(3,28)29)10-12-23(19)31-16-18-7-5-4-6-8-18/h4-8,10,12-15H,9,11,16H2,1-3H3.
What are the key properties of methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate?
methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-6-[2-(5-methylsulfonyl-2-phenylmethoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 18974010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).