1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate

C20H21NO4S — CID 139073365

IUPAC1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate
SMILESCOc1ccc(C[n+]2ccccc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H14NO.C7H8O3S/c1-15-13-7-5-12(6-8-13)11-14-9-3-2-4-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLPQYKCHWYPKHFO-UHFFFAOYSA-M
MW371.46 g/mol
LogP2.93
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate

1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate (PubChem CID 139073365) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate
PubChem CID139073365
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate
SMILESCOc1ccc(C[n+]2ccccc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H14NO.C7H8O3S/c1-15-13-7-5-12(6-8-13)11-14-9-3-2-4-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLPQYKCHWYPKHFO-UHFFFAOYSA-M
XLogP2.93
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate (CID 139073365) is 1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate is COc1ccc(C[n+]2ccccc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate?
The InChIKey is LPQYKCHWYPKHFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO.C7H8O3S/c1-15-13-7-5-12(6-8-13)11-14-9-3-2-4-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate?
1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate has a molecular weight of 371.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]pyridin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 139073365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).