1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide

C15H20INS — CID 24842800

IUPAC1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide
SMILESC[N+]1(Cc2csc3ccccc23)CCCCC1.[I-]
InChIInChI=1S/C15H20NS.HI/c1-16(9-5-2-6-10-16)11-13-12-17-15-8-4-3-7-14(13)15;/h3-4,7-8,12H,2,5-6,9-11H2,1H3;1H/q+1;/p-1
InChIKeyGKGOXSCKAXABSP-UHFFFAOYSA-M
MW373.30 g/mol
LogP1.04
Rot. Bonds2

About 1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide

1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide (PubChem CID 24842800) has the molecular formula C15H20INS and a molecular weight of 373.30 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide
PubChem CID24842800
Molecular FormulaC15H20INS
Molecular Weight373.30 g/mol
Exact Mass373.04
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide
SMILESC[N+]1(Cc2csc3ccccc23)CCCCC1.[I-]
InChIInChI=1S/C15H20NS.HI/c1-16(9-5-2-6-10-16)11-13-12-17-15-8-4-3-7-14(13)15;/h3-4,7-8,12H,2,5-6,9-11H2,1H3;1H/q+1;/p-1
InChIKeyGKGOXSCKAXABSP-UHFFFAOYSA-M
XLogP1.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide 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-(1-benzothiophen-3-ylmethyl)piperidin-1-ium
CID 6948573
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
N-(1-benzothiophen-3-ylmethyl)cycloheptanamine
CID 55199785
[1-(1-benzothiophen-3-ylmethyl)cyclohexyl]methanamine
CID 63738318
2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
CID 80602136
3-(propan-2-yloxymethyl)-1-benzothiophene
CID 117170953
3-(4-chlorobutyl)-1-benzothiophene
CID 64513988
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816
1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one
CID 79051561
6-(1-benzothiophen-3-yl)-N-propan-2-ylhexan-1-amine
CID 65308616

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide (CID 24842800) is 1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide is C[N+]1(Cc2csc3ccccc23)CCCCC1.[I-].
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide?
The InChIKey is GKGOXSCKAXABSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20NS.HI/c1-16(9-5-2-6-10-16)11-13-12-17-15-8-4-3-7-14(13)15;/h3-4,7-8,12H,2,5-6,9-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide?
1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide has a molecular weight of 373.30 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-1-methylpiperidin-1-ium iodide is sourced from PubChem (CID 24842800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).