trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide

C14H32INO3S — CID 134881010

IUPACtrimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide
SMILESCCCCCCC(C)OS(=O)(=O)CCC[N+](C)(C)C.[I-]
InChIInChI=1S/C14H32NO3S.HI/c1-6-7-8-9-11-14(2)18-19(16,17)13-10-12-15(3,4)5;/h14H,6-13H2,1-5H3;1H/q+1;/p-1
InChIKeyHBXNFVSVJSRAOT-UHFFFAOYSA-M
MW421.39 g/mol
LogP-0.21
Rot. Bonds11

About trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide

trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide (PubChem CID 134881010) has the molecular formula C14H32INO3S and a molecular weight of 421.39 g/mol. Its IUPAC name is trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide.

Molecular Properties

Compound Nametrimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide
PubChem CID134881010
Molecular FormulaC14H32INO3S
Molecular Weight421.39 g/mol
Exact Mass421.11
IUPAC Nametrimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide
SMILESCCCCCCC(C)OS(=O)(=O)CCC[N+](C)(C)C.[I-]
InChIInChI=1S/C14H32NO3S.HI/c1-6-7-8-9-11-14(2)18-19(16,17)13-10-12-15(3,4)5;/h14H,6-13H2,1-5H3;1H/q+1;/p-1
InChIKeyHBXNFVSVJSRAOT-UHFFFAOYSA-M
XLogP-0.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

octan-2-yl ethanesulfonate
CID 89439714
heptan-2-yl ethanesulfonate
CID 89439773
[(2R)-dodecan-2-yl] hydrogen sulfate
CID 101191211
[(2R)-octan-2-yl]oxy-octyl-oxo-sulfanylidene-λ6-sulfane
CID 124674172
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473
azanium dodecan-2-yl sulfate
CID 141333110
potassium octan-2-yl sulfate
CID 101286744
trimethyl(15-methyltricosyl)azanium
CID 23293385
trimethyl(propyl)azanium;trimethyl(tetradecan-2-yloxy)azanium;dichloride
CID 141319254
trimethyl(octadecan-2-yloxy)azanium;trimethyl(propyl)azanium;dichloride
CID 141319246
2-nitrosulfonyloxyoctane
CID 174611671
nonadecan-2-yl benzenesulfonate
CID 140728103

Frequently Asked Questions

What is the IUPAC name of trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide?
The IUPAC name of trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide (CID 134881010) is trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide.
What is the SMILES notation for trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide?
The canonical SMILES for trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide is CCCCCCC(C)OS(=O)(=O)CCC[N+](C)(C)C.[I-].
What is the InChIKey of trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide?
The InChIKey is HBXNFVSVJSRAOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H32NO3S.HI/c1-6-7-8-9-11-14(2)18-19(16,17)13-10-12-15(3,4)5;/h14H,6-13H2,1-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide?
trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide has a molecular weight of 421.39 g/mol, XLogP of -0.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-octan-2-yloxysulfonylpropyl)azanium iodide is sourced from PubChem (CID 134881010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).