chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium

C32H61ClN2O2S — CID 24770373

IUPACchloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cc1ccc(S(=O)(=O)[N-]Cl)cc1
InChIInChI=1S/C25H54N.C7H7ClNO2S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-6-2-4-7(5-3-6)12(10,11)9-8/h5-25H2,1-4H3;2-5H,1H3/q+1;-1
InChIKeyGVSIZTIWZLYOEZ-UHFFFAOYSA-N
MW573.37 g/mol
LogP10.73
Rot. Bonds23

About chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium

chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium (PubChem CID 24770373) has the molecular formula C32H61ClN2O2S and a molecular weight of 573.37 g/mol. Its IUPAC name is chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium.

Molecular Properties

Compound Namechloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium
PubChem CID24770373
Molecular FormulaC32H61ClN2O2S
Molecular Weight573.37 g/mol
Exact Mass572.41
IUPAC Namechloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cc1ccc(S(=O)(=O)[N-]Cl)cc1
InChIInChI=1S/C25H54N.C7H7ClNO2S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-6-2-4-7(5-3-6)12(10,11)9-8/h5-25H2,1-4H3;2-5H,1H3/q+1;-1
InChIKeyGVSIZTIWZLYOEZ-UHFFFAOYSA-N
XLogP10.73
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.37
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
chloromethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139954130
chloromethyl-diheptyl-methylazanium;4-methylbenzenesulfonate
CID 139954547
methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium
CID 58132126
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
CID 174379484
4-bromobutyl-hexyl-methyl-octylazanium;4-methylbenzenesulfonate
CID 139955531
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-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511

Frequently Asked Questions

What is the IUPAC name of chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium?
The IUPAC name of chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium (CID 24770373) is chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium.
What is the SMILES notation for chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium?
The canonical SMILES for chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.Cc1ccc(S(=O)(=O)[N-]Cl)cc1.
What is the InChIKey of chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium?
The InChIKey is GVSIZTIWZLYOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N.C7H7ClNO2S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-6-2-4-7(5-3-6)12(10,11)9-8/h5-25H2,1-4H3;2-5H,1H3/q+1;-1.
What are the key properties of chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium?
chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium has a molecular weight of 573.37 g/mol, XLogP of 10.73, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium is sourced from PubChem (CID 24770373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).