4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium

C29H31NO4S — CID 71605547

IUPAC4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium
SMILESCc1ccc(Cc2cccc(COc3ccc(C)cc3)[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H24NO.C7H8O3S/c1-17-7-11-19(12-8-17)15-20-5-4-6-21(23(20)3)16-24-22-13-9-18(2)10-14-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,15-16H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJTUWPASQRRERPA-UHFFFAOYSA-M
MW489.64 g/mol
LogP5.20
Rot. Bonds6

About 4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium

4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium (PubChem CID 71605547) has the molecular formula C29H31NO4S and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium
PubChem CID71605547
Molecular FormulaC29H31NO4S
Molecular Weight489.64 g/mol
Exact Mass489.20
IUPAC Name4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium
SMILESCc1ccc(Cc2cccc(COc3ccc(C)cc3)[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C22H24NO.C7H8O3S/c1-17-7-11-19(12-8-17)15-20-5-4-6-21(23(20)3)16-24-22-13-9-18(2)10-14-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,15-16H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyJTUWPASQRRERPA-UHFFFAOYSA-M
XLogP5.20
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.20
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 4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium?
The IUPAC name of 4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium (CID 71605547) is 4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium?
The canonical SMILES for 4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium is Cc1ccc(Cc2cccc(COc3ccc(C)cc3)[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium?
The InChIKey is JTUWPASQRRERPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24NO.C7H8O3S/c1-17-7-11-19(12-8-17)15-20-5-4-6-21(23(20)3)16-24-22-13-9-18(2)10-14-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H,15-16H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium?
4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium has a molecular weight of 489.64 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1-methyl-2-[(4-methylphenoxy)methyl]-6-[(4-methylphenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 71605547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).