trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium

C18H32NO3S+ — CID 131715731

IUPACtrimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
SMILESCc1ccc(S(=O)(=O)OCCCCCCCC[N+](C)(C)C)cc1
InChIInChI=1S/C18H32NO3S/c1-17-11-13-18(14-12-17)23(20,21)22-16-10-8-6-5-7-9-15-19(2,3)4/h11-14H,5-10,15-16H2,1-4H3/q+1
InChIKeyJXTQKNMZGGIGIV-UHFFFAOYSA-N
MW342.52 g/mol
LogP3.75
Rot. Bonds11

About trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium

trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium (PubChem CID 131715731) has the molecular formula C18H32NO3S+ and a molecular weight of 342.52 g/mol. Its IUPAC name is trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium.

Molecular Properties

Compound Nametrimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
PubChem CID131715731
Molecular FormulaC18H32NO3S+
Molecular Weight342.52 g/mol
Exact Mass342.21
IUPAC Nametrimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
SMILESCc1ccc(S(=O)(=O)OCCCCCCCC[N+](C)(C)C)cc1
InChIInChI=1S/C18H32NO3S/c1-17-11-13-18(14-12-17)23(20,21)22-16-10-8-6-5-7-9-15-19(2,3)4/h11-14H,5-10,15-16H2,1-4H3/q+1
InChIKeyJXTQKNMZGGIGIV-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 53.75
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_1', 'substructure': 'N/A'}

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Related Compounds

oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
CID 59014857
CID 59014857
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium?
The IUPAC name of trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium (CID 131715731) is trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium.
What is the SMILES notation for trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium?
The canonical SMILES for trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium is Cc1ccc(S(=O)(=O)OCCCCCCCC[N+](C)(C)C)cc1.
What is the InChIKey of trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium?
The InChIKey is JXTQKNMZGGIGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO3S/c1-17-11-13-18(14-12-17)23(20,21)22-16-10-8-6-5-7-9-15-19(2,3)4/h11-14H,5-10,15-16H2,1-4H3/q+1.
What are the key properties of trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium?
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium has a molecular weight of 342.52 g/mol, XLogP of 3.75, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium is sourced from PubChem (CID 131715731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).