4-methylbenzenesulfonate;tributyl(methyl)azanium

C20H37NO3S — CID 45049637

IUPAC4-methylbenzenesulfonate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H30N.C7H8O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-6-2-4-7(5-3-6)11(8,9)10/h5-13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMZYYVNIZAKQWHX-UHFFFAOYSA-M
MW371.59 g/mol
LogP4.73
Rot. Bonds10

About 4-methylbenzenesulfonate;tributyl(methyl)azanium

4-methylbenzenesulfonate;tributyl(methyl)azanium (PubChem CID 45049637) has the molecular formula C20H37NO3S and a molecular weight of 371.59 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;tributyl(methyl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;tributyl(methyl)azanium
PubChem CID45049637
Molecular FormulaC20H37NO3S
Molecular Weight371.59 g/mol
Exact Mass371.25
IUPAC Name4-methylbenzenesulfonate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H30N.C7H8O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-6-2-4-7(5-3-6)11(8,9)10/h5-13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMZYYVNIZAKQWHX-UHFFFAOYSA-M
XLogP4.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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;tributyl(methyl)azanium?
The IUPAC name of 4-methylbenzenesulfonate;tributyl(methyl)azanium (CID 45049637) is 4-methylbenzenesulfonate;tributyl(methyl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;tributyl(methyl)azanium?
The canonical SMILES for 4-methylbenzenesulfonate;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;tributyl(methyl)azanium?
The InChIKey is MZYYVNIZAKQWHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C7H8O3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;1-6-2-4-7(5-3-6)11(8,9)10/h5-13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;tributyl(methyl)azanium?
4-methylbenzenesulfonate;tributyl(methyl)azanium has a molecular weight of 371.59 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;tributyl(methyl)azanium is sourced from PubChem (CID 45049637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).