1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate

C21H28INO4S — CID 162310611

IUPAC1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate
SMILESC[N+]1(CCc2ccc(I)cc2)CCCC(O)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H21INO.C7H8O3S/c1-16(9-2-3-14(17)11-16)10-8-12-4-6-13(15)7-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,14,17H,2-3,8-11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBFVGGQBYKMIGLB-UHFFFAOYSA-M
MW517.43 g/mol
LogP3.33
Rot. Bonds4

About 1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate

1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate (PubChem CID 162310611) has the molecular formula C21H28INO4S and a molecular weight of 517.43 g/mol. Its IUPAC name is 1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate
PubChem CID162310611
Molecular FormulaC21H28INO4S
Molecular Weight517.43 g/mol
Exact Mass517.08
IUPAC Name1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate
SMILESC[N+]1(CCc2ccc(I)cc2)CCCC(O)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H21INO.C7H8O3S/c1-16(9-2-3-14(17)11-16)10-8-12-4-6-13(15)7-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,14,17H,2-3,8-11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyBFVGGQBYKMIGLB-UHFFFAOYSA-M
XLogP3.33
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Octanaminium, N,N-bis(2-hydroxyethyl)-N-methyl-, 4-methylbenzenesulfonate (1:1)
CID 100840
1-Methyl-4-piperidinyl 4-methylbenzenesulfonate 4-methylbenzenesulfonate
CID 287332
Diethyl-(2-hydroxyethyl)-[(2-iodophenyl)methyl]azanium;4-methylbenzenesulfonate
CID 137375626
2-[1-[(2-Iodophenyl)methyl]piperidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 137375757
2-[1-[2-(4-Iodophenyl)ethyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 137375810
2-Hydroxyethyl-[(2-iodophenyl)methyl]-dimethylazanium;4-methylbenzenesulfonate
CID 137375813
2-[1-[(4-Iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 137375854
1-[(2-Iodophenyl)methyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate
CID 137375856
1-[(2-Iodophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
CID 137375860
2-Hydroxyethyl-[2-(4-iodophenyl)ethyl]-dimethylazanium;4-methylbenzenesulfonate
CID 137375874
2-[4-(2-Hydroxyethyl)-4-[(2-iodophenyl)methyl]piperazin-4-ium-1-yl]ethanol;4-methylbenzenesulfonate
CID 162310902
1-[2-(4-Iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
CID 162320387

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate?
The IUPAC name of 1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate (CID 162310611) is 1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate.
What is the SMILES notation for 1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate?
The canonical SMILES for 1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate is C[N+]1(CCc2ccc(I)cc2)CCCC(O)C1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate?
The InChIKey is BFVGGQBYKMIGLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21INO.C7H8O3S/c1-16(9-2-3-14(17)11-16)10-8-12-4-6-13(15)7-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h4-7,14,17H,2-3,8-11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate?
1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate has a molecular weight of 517.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-iodophenyl)ethyl]-1-methylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate is sourced from PubChem (CID 162310611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).