chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate

C21H38ClNO3S — CID 139954130

IUPACchloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
SMILESCCCCCC[N+](C)(CCl)CCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H31ClN.C7H8O3S/c1-4-6-8-10-12-16(3,14-15)13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDMZBQWOQPMZWDO-UHFFFAOYSA-M
MW420.06 g/mol
LogP5.69
Rot. Bonds12

About chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate

chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate (PubChem CID 139954130) has the molecular formula C21H38ClNO3S and a molecular weight of 420.06 g/mol. Its IUPAC name is chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namechloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
PubChem CID139954130
Molecular FormulaC21H38ClNO3S
Molecular Weight420.06 g/mol
Exact Mass419.23
IUPAC Namechloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
SMILESCCCCCC[N+](C)(CCl)CCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H31ClN.C7H8O3S/c1-4-6-8-10-12-16(3,14-15)13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDMZBQWOQPMZWDO-UHFFFAOYSA-M
XLogP5.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.06
LogP ≤ 55.69
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

chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate
CID 139955884
bromomethyl-methyl-dioctylazanium;4-methylbenzenesulfonate
CID 139954297
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
CID 174379484
2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139955849
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
3-bromopropyl-hexyl-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956000
4-bromobutyl-hexyl-methyl-octylazanium;4-methylbenzenesulfonate
CID 139955531

Frequently Asked Questions

What is the IUPAC name of chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate?
The IUPAC name of chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate (CID 139954130) is chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate?
The canonical SMILES for chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate is CCCCCC[N+](C)(CCl)CCCCCC.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate?
The InChIKey is DMZBQWOQPMZWDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31ClN.C7H8O3S/c1-4-6-8-10-12-16(3,14-15)13-11-9-7-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4-14H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate?
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate has a molecular weight of 420.06 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 139954130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).