benzenesulfonate;didecyl(dimethyl)azanium

C28H53NO3S — CID 87092532

IUPACbenzenesulfonate;didecyl(dimethyl)azanium
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C22H48N.C6H6O3S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;7-10(8,9)6-4-2-1-3-5-6/h5-22H2,1-4H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyVGGAIQVBBMBTJR-UHFFFAOYSA-M
MW483.80 g/mol
LogP7.93
Rot. Bonds19

About benzenesulfonate;didecyl(dimethyl)azanium

benzenesulfonate;didecyl(dimethyl)azanium (PubChem CID 87092532) has the molecular formula C28H53NO3S and a molecular weight of 483.80 g/mol. Its IUPAC name is benzenesulfonate;didecyl(dimethyl)azanium.

Molecular Properties

Compound Namebenzenesulfonate;didecyl(dimethyl)azanium
PubChem CID87092532
Molecular FormulaC28H53NO3S
Molecular Weight483.80 g/mol
Exact Mass483.37
IUPAC Namebenzenesulfonate;didecyl(dimethyl)azanium
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C22H48N.C6H6O3S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;7-10(8,9)6-4-2-1-3-5-6/h5-22H2,1-4H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyVGGAIQVBBMBTJR-UHFFFAOYSA-M
XLogP7.93
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.80
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
sodium;benzenesulfonate;dodecane
CID 23720024
benzenesulfonate;dimethyl-octyl-(2-phenylprop-2-enyl)azanium
CID 161180099
3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate
CID 139954440
dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
CID 139954947
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190
benzenesulfonate;ethyl(trimethyl)azanium
CID 21449652
didecyl(dimethyl)azanium sulfate
CID 21195390
didecyl(dimethyl)azanium;2-dodecylbenzenesulfonate
CID 18702865
dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate
CID 141444540
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;didecyl(dimethyl)azanium?
The IUPAC name of benzenesulfonate;didecyl(dimethyl)azanium (CID 87092532) is benzenesulfonate;didecyl(dimethyl)azanium.
What is the SMILES notation for benzenesulfonate;didecyl(dimethyl)azanium?
The canonical SMILES for benzenesulfonate;didecyl(dimethyl)azanium is CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;didecyl(dimethyl)azanium?
The InChIKey is VGGAIQVBBMBTJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48N.C6H6O3S/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;7-10(8,9)6-4-2-1-3-5-6/h5-22H2,1-4H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;didecyl(dimethyl)azanium?
benzenesulfonate;didecyl(dimethyl)azanium has a molecular weight of 483.80 g/mol, XLogP of 7.93, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;didecyl(dimethyl)azanium is sourced from PubChem (CID 87092532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).