2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate

C17H26INO4S — CID 171347968

IUPAC2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(CCO)CCCCC#CI.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H19INO.C7H8O3S/c1-12(2,9-10-13)8-6-4-3-5-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h13H,3-4,6,8-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNIHJESGGPOJYQF-UHFFFAOYSA-M
MW467.37 g/mol
LogP2.52
Rot. Bonds7

About 2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate

2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate (PubChem CID 171347968) has the molecular formula C17H26INO4S and a molecular weight of 467.37 g/mol. Its IUPAC name is 2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate
PubChem CID171347968
Molecular FormulaC17H26INO4S
Molecular Weight467.37 g/mol
Exact Mass467.06
IUPAC Name2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(CCO)CCCCC#CI.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H19INO.C7H8O3S/c1-12(2,9-10-13)8-6-4-3-5-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h13H,3-4,6,8-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNIHJESGGPOJYQF-UHFFFAOYSA-M
XLogP2.52
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate (CID 171347968) is 2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate is C[N+](C)(CCO)CCCCC#CI.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate?
The InChIKey is NIHJESGGPOJYQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19INO.C7H8O3S/c1-12(2,9-10-13)8-6-4-3-5-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h13H,3-4,6,8-10H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate?
2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate has a molecular weight of 467.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-(6-iodohex-5-ynyl)-dimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 171347968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).