2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate

C20H28INO5S — CID 162324453

IUPAC2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
SMILESCOc1ccc(CC[N+](C)(C)CCO)cc1I.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H21INO2.C7H8O3S/c1-15(2,8-9-16)7-6-11-4-5-13(17-3)12(14)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10,16H,6-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDCMNYZVPEZKTJN-UHFFFAOYSA-M
MW521.42 g/mol
LogP2.81
Rot. Bonds7

About 2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate

2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate (PubChem CID 162324453) has the molecular formula C20H28INO5S and a molecular weight of 521.42 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
PubChem CID162324453
Molecular FormulaC20H28INO5S
Molecular Weight521.42 g/mol
Exact Mass521.07
IUPAC Name2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
SMILESCOc1ccc(CC[N+](C)(C)CCO)cc1I.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H21INO2.C7H8O3S/c1-15(2,8-9-16)7-6-11-4-5-13(17-3)12(14)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10,16H,6-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDCMNYZVPEZKTJN-UHFFFAOYSA-M
XLogP2.81
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid
CID 57483597
2-hydroxyethyl-[6-[(2-iodo-3-pyridinyl)oxy]hexyl]-dimethylazanium;4-methylbenzenesulfonate
CID 171348430
2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene
CID 71345262
dodecyl-(3-hydroxypropyl)-dimethylazanium;4-methylbenzenesulfonate
CID 139954947
4-methylbenzenesulfonate;methyl(tripropyl)azanium
CID 71445519
2-(3-iodo-4-methoxyphenyl)ethyl acetate
CID 121223074
2-iodo-4-[(3-iodo-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 139881431
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
6-[dimethyl(octadecyl)azaniumyl]hexyl-dimethyl-octadecylazanium;bis(4-methylbenzenesulfonate)
CID 21424511
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
hydroxymethyl-dimethyl-pentadecylazanium;4-methylbenzenesulfonate
CID 139953724

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The IUPAC name of 2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate (CID 162324453) is 2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate is COc1ccc(CC[N+](C)(C)CCO)cc1I.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
The InChIKey is DCMNYZVPEZKTJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21INO2.C7H8O3S/c1-15(2,8-9-16)7-6-11-4-5-13(17-3)12(14)10-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,10,16H,6-9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate?
2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate has a molecular weight of 521.42 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[2-(3-iodo-4-methoxyphenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 162324453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).