4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium

C28H43NO3S — CID 88730359

IUPAC4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium
SMILESC=CC(c1ccccc1)[N+](CCCC)(CCCC)CCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H36N.C7H8O3S/c1-5-9-17-22(18-10-6-2,19-11-7-3)21(8-4)20-15-13-12-14-16-20;1-6-2-4-7(5-3-6)11(8,9)10/h8,12-16,21H,4-7,9-11,17-19H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyYKXQCFSIOPILAM-UHFFFAOYSA-M
MW473.72 g/mol
LogP7.03
Rot. Bonds13

About 4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium

4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium (PubChem CID 88730359) has the molecular formula C28H43NO3S and a molecular weight of 473.72 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium
PubChem CID88730359
Molecular FormulaC28H43NO3S
Molecular Weight473.72 g/mol
Exact Mass473.30
IUPAC Name4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium
SMILESC=CC(c1ccccc1)[N+](CCCC)(CCCC)CCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H36N.C7H8O3S/c1-5-9-17-22(18-10-6-2,19-11-7-3)21(8-4)20-15-13-12-14-16-20;1-6-2-4-7(5-3-6)11(8,9)10/h8,12-16,21H,4-7,9-11,17-19H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyYKXQCFSIOPILAM-UHFFFAOYSA-M
XLogP7.03
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.72
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tributyl(1-phenylprop-2-enyl)azanium chloride
CID 22044442
tridodecyl(1-phenylprop-2-enyl)azanium
CID 87960565
dimethyl-octadecyl-(1-phenylethyl)azanium;4-methylbenzenesulfonate
CID 21125209
benzyl(tributyl)azanium;4-methylbenzenesulfonate
CID 87092683
dodecyl-bis(2-hydroxyethyl)-(1-phenylprop-2-enyl)azanium chloride
CID 172751748
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide
CID 5461273
4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
CID 158670274
dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
CID 19831349
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
CID 139954916
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium?
The IUPAC name of 4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium (CID 88730359) is 4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium?
The canonical SMILES for 4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium is C=CC(c1ccccc1)[N+](CCCC)(CCCC)CCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium?
The InChIKey is YKXQCFSIOPILAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36N.C7H8O3S/c1-5-9-17-22(18-10-6-2,19-11-7-3)21(8-4)20-15-13-12-14-16-20;1-6-2-4-7(5-3-6)11(8,9)10/h8,12-16,21H,4-7,9-11,17-19H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium?
4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium has a molecular weight of 473.72 g/mol, XLogP of 7.03, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;tributyl(1-phenylprop-2-enyl)azanium is sourced from PubChem (CID 88730359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).