dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate

C22H40ClNO3S — CID 139955884

IUPACdibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate
SMILESCCCCCC[N+](CCl)(CCCC)CCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H33ClN.C7H8O3S/c1-4-7-10-11-14-17(15-16,12-8-5-2)13-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVMQZVZUVRCOMDT-UHFFFAOYSA-M
MW434.09 g/mol
LogP6.08
Rot. Bonds13

About dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate

dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate (PubChem CID 139955884) has the molecular formula C22H40ClNO3S and a molecular weight of 434.09 g/mol. Its IUPAC name is dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namedibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate
PubChem CID139955884
Molecular FormulaC22H40ClNO3S
Molecular Weight434.09 g/mol
Exact Mass433.24
IUPAC Namedibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate
SMILESCCCCCC[N+](CCl)(CCCC)CCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H33ClN.C7H8O3S/c1-4-7-10-11-14-17(15-16,12-8-5-2)13-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyVMQZVZUVRCOMDT-UHFFFAOYSA-M
XLogP6.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.09
LogP ≤ 56.08
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': 'N-C-halo', '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;tetrahexylazanium
CID 14367752
4-chlorobutyl(trihexyl)azanium;4-methylbenzenesulfonate
CID 139954858
4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
CID 139954916
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547
4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
CID 158670274
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)
CID 140766321
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190

Frequently Asked Questions

What is the IUPAC name of dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate?
The IUPAC name of dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate (CID 139955884) is dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate?
The canonical SMILES for dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate is CCCCCC[N+](CCl)(CCCC)CCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate?
The InChIKey is VMQZVZUVRCOMDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H33ClN.C7H8O3S/c1-4-7-10-11-14-17(15-16,12-8-5-2)13-9-6-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate?
dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate has a molecular weight of 434.09 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139955884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).