4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium

C23H42ClNO3S — CID 139954916

IUPAC4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCCCl.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H35ClN.C7H8O3S/c1-4-7-13-18(14-8-5-2,15-9-6-3)16-11-10-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-16H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVLAUGUNDZQKWSS-UHFFFAOYSA-M
MW448.11 g/mol
LogP6.12
Rot. Bonds14

About 4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium

4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium (PubChem CID 139954916) has the molecular formula C23H42ClNO3S and a molecular weight of 448.11 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
PubChem CID139954916
Molecular FormulaC23H42ClNO3S
Molecular Weight448.11 g/mol
Exact Mass447.26
IUPAC Name4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCCCl.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H35ClN.C7H8O3S/c1-4-7-13-18(14-8-5-2,15-9-6-3)16-11-10-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-16H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVLAUGUNDZQKWSS-UHFFFAOYSA-M
XLogP6.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.11
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate
CID 139954858
dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate
CID 139955884
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
CID 158670274
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)
CID 140766321
benzyl(tributyl)azanium;4-methylbenzenesulfonate
CID 87092683

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium?
The IUPAC name of 4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium (CID 139954916) is 4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium?
The canonical SMILES for 4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium is CCCC[N+](CCCC)(CCCC)CCCCCl.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium?
The InChIKey is VLAUGUNDZQKWSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35ClN.C7H8O3S/c1-4-7-13-18(14-8-5-2,15-9-6-3)16-11-10-12-17;1-6-2-4-7(5-3-6)11(8,9)10/h4-16H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium?
4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium has a molecular weight of 448.11 g/mol, XLogP of 6.12, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium is sourced from PubChem (CID 139954916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).