2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate

C23H25NO4S — CID 46934686

IUPAC2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
SMILESCCOc1ccc(/C=C/c2cccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18NO.C7H8O3S/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;1-6-2-4-7(5-3-6)11(8,9)10/h4-13H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b10-7+;
InChIKeyPCVKDZATUOHJTI-HCUGZAAXSA-M
MW411.52 g/mol
LogP3.98
Rot. Bonds5

About 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate

2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate (PubChem CID 46934686) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
PubChem CID46934686
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
SMILESCCOc1ccc(/C=C/c2cccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18NO.C7H8O3S/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;1-6-2-4-7(5-3-6)11(8,9)10/h4-13H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b10-7+;
InChIKeyPCVKDZATUOHJTI-HCUGZAAXSA-M
XLogP3.98
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Apricoxib
CID 9820073
5-ethoxy-2,4-dimethyl-N-(3-pyridinylmethyl)benzenesulfonamide
CID 977109
N-(4-methoxybenzyl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]benzenesulfonamide
CID 2809786
Ethanesulfonic acid (3-benzyloxy-phenyl)-pyridin-3-ylmethyl-amide
CID 23521693
Ethanesulfonic acid (3-phenoxymethyl-phenyl)-pyridin-3-ylmethyl-amide
CID 23521708
N-(2,4-dimethylphenyl)-N-isobutyl-4-(pyridine-4-ylmethoxy)benzenesulfonamide
CID 71543524
Deflouro-(p-tolylsulfonyloxy)-N-boc-florbetapir
CID 46842948
4-[(4-propoxybenzylidene)amino]-N-(2-pyridinyl)benzenesulfonamide
CID 1823125
4-fluoro-N-(4-methoxybenzyl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]benzenesulfonamide
CID 2809600
N-(4-methoxybenzyl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2809787
N-(4-methoxybenzyl)-4-methyl-N-[(1-methyl-1H-pyrrol-2-yl)methyl]benzenesulfonamide
CID 2809788
4-Methoxy-benzenesulfonic acid 2-((E)-2-pyridin-4-yl-vinyl)-phenyl ester
CID 10021873

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate (CID 46934686) is 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate is CCOc1ccc(/C=C/c2cccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
The InChIKey is PCVKDZATUOHJTI-HCUGZAAXSA-M. The full InChI is InChI=1S/C16H18NO.C7H8O3S/c1-3-18-16-11-8-14(9-12-16)7-10-15-6-4-5-13-17(15)2;1-6-2-4-7(5-3-6)11(8,9)10/h4-13H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b10-7+;.
What are the key properties of 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate has a molecular weight of 411.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 46934686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).