[3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate

C21H22NO4S+ — CID 123410574

IUPAC[3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate
SMILESCc1cc(OCCC[n+]2ccccc2)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H22NO4S/c1-18-15-19(25-14-8-13-22-11-6-3-7-12-22)17-20(16-18)26-27(23,24)21-9-4-2-5-10-21/h2-7,9-12,15-17H,8,13-14H2,1H3/q+1
InChIKeyDTTLJYYOSGTPDO-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.52
Rot. Bonds8

About [3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate

[3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate (PubChem CID 123410574) has the molecular formula C21H22NO4S+ and a molecular weight of 384.48 g/mol. Its IUPAC name is [3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate
PubChem CID123410574
Molecular FormulaC21H22NO4S+
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name[3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate
SMILESCc1cc(OCCC[n+]2ccccc2)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H22NO4S/c1-18-15-19(25-14-8-13-22-11-6-3-7-12-22)17-20(16-18)26-27(23,24)21-9-4-2-5-10-21/h2-7,9-12,15-17H,8,13-14H2,1H3/q+1
InChIKeyDTTLJYYOSGTPDO-UHFFFAOYSA-N
XLogP3.52
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate?
The IUPAC name of [3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate (CID 123410574) is [3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate.
What is the SMILES notation for [3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate?
The canonical SMILES for [3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate is Cc1cc(OCCC[n+]2ccccc2)cc(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate?
The InChIKey is DTTLJYYOSGTPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO4S/c1-18-15-19(25-14-8-13-22-11-6-3-7-12-22)17-20(16-18)26-27(23,24)21-9-4-2-5-10-21/h2-7,9-12,15-17H,8,13-14H2,1H3/q+1.
What are the key properties of [3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate?
[3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate has a molecular weight of 384.48 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(3-pyridin-1-ium-1-ylpropoxy)phenyl] benzenesulfonate is sourced from PubChem (CID 123410574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).