2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate

C22H33IN2O5S — CID 171348430

IUPAC2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(CCO)CCCCCCOc1cccnc1I.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H26IN2O2.C7H8O3S/c1-18(2,11-12-19)10-5-3-4-6-13-20-14-8-7-9-17-15(14)16;1-6-2-4-7(5-3-6)11(8,9)10/h7-9,19H,3-6,10-13H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFTEAYMKDTPKAJU-UHFFFAOYSA-M
MW564.49 g/mol
LogP3.59
Rot. Bonds11

About 2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate

2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate (PubChem CID 171348430) has the molecular formula C22H33IN2O5S and a molecular weight of 564.49 g/mol. Its IUPAC name is 2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate
PubChem CID171348430
Molecular FormulaC22H33IN2O5S
Molecular Weight564.49 g/mol
Exact Mass564.12
IUPAC Name2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate
SMILESC[N+](C)(CCO)CCCCCCOc1cccnc1I.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H26IN2O2.C7H8O3S/c1-18(2,11-12-19)10-5-3-4-6-13-20-14-8-7-9-17-15(14)16;1-6-2-4-7(5-3-6)11(8,9)10/h7-9,19H,3-6,10-13H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFTEAYMKDTPKAJU-UHFFFAOYSA-M
XLogP3.59
TPSA99.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}

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Related Compounds

dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
CID 139954947
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide
CID 137375823
2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
CID 162324453
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid
CID 57483597
3-bromopropyl-dimethyl-undecylazanium;4-methylbenzenesulfonate
CID 139954440
bromomethyl-heptyl-dimethylazanium;4-methylbenzenesulfonate
CID 139953190
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
3-(1,1-dioxothiaziridin-2-yl)propyl-bis(2-hydroxyethyl)-methylazanium;4-methylbenzenesulfonate
CID 162319829

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate (CID 171348430) is 2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate is C[N+](C)(CCO)CCCCCCOc1cccnc1I.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate?
The InChIKey is FTEAYMKDTPKAJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H26IN2O2.C7H8O3S/c1-18(2,11-12-19)10-5-3-4-6-13-20-14-8-7-9-17-15(14)16;1-6-2-4-7(5-3-6)11(8,9)10/h7-9,19H,3-6,10-13H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate?
2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate has a molecular weight of 564.49 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 171348430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).