4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium

C35H43NO5S — CID 71605893

IUPAC4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium
SMILESCc1ccc(CCCOCc2cccc(COCCCc3ccc(C)cc3)[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H36NO2.C7H8O3S/c1-23-11-15-25(16-12-23)7-5-19-30-21-27-9-4-10-28(29(27)3)22-31-20-6-8-26-17-13-24(2)14-18-26;1-6-2-4-7(5-3-6)11(8,9)10/h4,9-18H,5-8,19-22H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBITFFOWDXYGTRZ-UHFFFAOYSA-M
MW589.80 g/mol
LogP6.33
Rot. Bonds13

About 4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium

4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium (PubChem CID 71605893) has the molecular formula C35H43NO5S and a molecular weight of 589.80 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium
PubChem CID71605893
Molecular FormulaC35H43NO5S
Molecular Weight589.80 g/mol
Exact Mass589.29
IUPAC Name4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium
SMILESCc1ccc(CCCOCc2cccc(COCCCc3ccc(C)cc3)[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C28H36NO2.C7H8O3S/c1-23-11-15-25(16-12-23)7-5-19-30-21-27-9-4-10-28(29(27)3)22-31-20-6-8-26-17-13-24(2)14-18-26;1-6-2-4-7(5-3-6)11(8,9)10/h4,9-18H,5-8,19-22H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBITFFOWDXYGTRZ-UHFFFAOYSA-M
XLogP6.33
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium?
The IUPAC name of 4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium (CID 71605893) is 4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium?
The canonical SMILES for 4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium is Cc1ccc(CCCOCc2cccc(COCCCc3ccc(C)cc3)[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium?
The InChIKey is BITFFOWDXYGTRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36NO2.C7H8O3S/c1-23-11-15-25(16-12-23)7-5-19-30-21-27-9-4-10-28(29(27)3)22-31-20-6-8-26-17-13-24(2)14-18-26;1-6-2-4-7(5-3-6)11(8,9)10/h4,9-18H,5-8,19-22H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium?
4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium has a molecular weight of 589.80 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1-methyl-2,6-bis[3-(4-methylphenyl)propoxymethyl]pyridin-1-ium is sourced from PubChem (CID 71605893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).