4-methylbenzenesulfonate;triethyl(octyl)azanium

C21H39NO3S — CID 87092666

IUPAC4-methylbenzenesulfonate;triethyl(octyl)azanium
SMILESCCCCCCCC[N+](CC)(CC)CC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H32N.C7H8O3S/c1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-6-2-4-7(5-3-6)11(8,9)10/h5-14H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyAOMSNMUFSGOQEZ-UHFFFAOYSA-M
MW385.61 g/mol
LogP5.12
Rot. Bonds11

About 4-methylbenzenesulfonate;triethyl(octyl)azanium

4-methylbenzenesulfonate;triethyl(octyl)azanium (PubChem CID 87092666) has the molecular formula C21H39NO3S and a molecular weight of 385.61 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;triethyl(octyl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;triethyl(octyl)azanium
PubChem CID87092666
Molecular FormulaC21H39NO3S
Molecular Weight385.61 g/mol
Exact Mass385.27
IUPAC Name4-methylbenzenesulfonate;triethyl(octyl)azanium
SMILESCCCCCCCC[N+](CC)(CC)CC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H32N.C7H8O3S/c1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-6-2-4-7(5-3-6)11(8,9)10/h5-14H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyAOMSNMUFSGOQEZ-UHFFFAOYSA-M
XLogP5.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)
CID 140766321
4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate
CID 139954858
dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate
CID 139955884
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
CID 139954916
4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
CID 158670274
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;triethyl(octyl)azanium?
The IUPAC name of 4-methylbenzenesulfonate;triethyl(octyl)azanium (CID 87092666) is 4-methylbenzenesulfonate;triethyl(octyl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;triethyl(octyl)azanium?
The canonical SMILES for 4-methylbenzenesulfonate;triethyl(octyl)azanium is CCCCCCCC[N+](CC)(CC)CC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;triethyl(octyl)azanium?
The InChIKey is AOMSNMUFSGOQEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H32N.C7H8O3S/c1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-6-2-4-7(5-3-6)11(8,9)10/h5-14H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;triethyl(octyl)azanium?
4-methylbenzenesulfonate;triethyl(octyl)azanium has a molecular weight of 385.61 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;triethyl(octyl)azanium is sourced from PubChem (CID 87092666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).