4-methylbenzenesulfonate;methyl(tripropyl)azanium

C17H31NO3S — CID 71445519

IUPAC4-methylbenzenesulfonate;methyl(tripropyl)azanium
SMILESCCC[N+](C)(CCC)CCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H24N.C7H8O3S/c1-5-8-11(4,9-6-2)10-7-3;1-6-2-4-7(5-3-6)11(8,9)10/h5-10H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBTGLUENPRUFOMM-UHFFFAOYSA-M
MW329.51 g/mol
LogP3.56
Rot. Bonds7

About 4-methylbenzenesulfonate;methyl(tripropyl)azanium

4-methylbenzenesulfonate;methyl(tripropyl)azanium (PubChem CID 71445519) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;methyl(tripropyl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;methyl(tripropyl)azanium
PubChem CID71445519
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Name4-methylbenzenesulfonate;methyl(tripropyl)azanium
SMILESCCC[N+](C)(CCC)CCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H24N.C7H8O3S/c1-5-8-11(4,9-6-2)10-7-3;1-6-2-4-7(5-3-6)11(8,9)10/h5-10H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBTGLUENPRUFOMM-UHFFFAOYSA-M
XLogP3.56
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.56
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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Related Compounds

2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139955849
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
CID 174379484
4-bromobutyl-hexyl-methyl-octylazanium;4-methylbenzenesulfonate
CID 139955531
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
3-bromopropyl-hexyl-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956000
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
CID 139954297
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;methyl(tripropyl)azanium?
The IUPAC name of 4-methylbenzenesulfonate;methyl(tripropyl)azanium (CID 71445519) is 4-methylbenzenesulfonate;methyl(tripropyl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;methyl(tripropyl)azanium?
The canonical SMILES for 4-methylbenzenesulfonate;methyl(tripropyl)azanium is CCC[N+](C)(CCC)CCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;methyl(tripropyl)azanium?
The InChIKey is BTGLUENPRUFOMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H24N.C7H8O3S/c1-5-8-11(4,9-6-2)10-7-3;1-6-2-4-7(5-3-6)11(8,9)10/h5-10H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;methyl(tripropyl)azanium?
4-methylbenzenesulfonate;methyl(tripropyl)azanium has a molecular weight of 329.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;methyl(tripropyl)azanium is sourced from PubChem (CID 71445519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).