1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide

C15H24INS2 — CID 24842937

IUPAC1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide
SMILESC[N+]1(C2(c3cccs3)CCSCC2)CCCCC1.[I-]
InChIInChI=1S/C15H24NS2.HI/c1-16(9-3-2-4-10-16)15(7-12-17-13-8-15)14-6-5-11-18-14;/h5-6,11H,2-4,7-10,12-13H2,1H3;1H/q+1;/p-1
InChIKeyAPNNINCZDCRSGG-UHFFFAOYSA-M
MW409.40 g/mol
LogP1.10
Rot. Bonds2

About 1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide

1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide (PubChem CID 24842937) has the molecular formula C15H24INS2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide
PubChem CID24842937
Molecular FormulaC15H24INS2
Molecular Weight409.40 g/mol
Exact Mass409.04
IUPAC Name1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide
SMILESC[N+]1(C2(c3cccs3)CCSCC2)CCCCC1.[I-]
InChIInChI=1S/C15H24NS2.HI/c1-16(9-3-2-4-10-16)15(7-12-17-13-8-15)14-6-5-11-18-14;/h5-6,11H,2-4,7-10,12-13H2,1H3;1H/q+1;/p-1
InChIKeyAPNNINCZDCRSGG-UHFFFAOYSA-M
XLogP1.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide?
The IUPAC name of 1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide (CID 24842937) is 1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide.
What is the SMILES notation for 1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide?
The canonical SMILES for 1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide is C[N+]1(C2(c3cccs3)CCSCC2)CCCCC1.[I-].
What is the InChIKey of 1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide?
The InChIKey is APNNINCZDCRSGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24NS2.HI/c1-16(9-3-2-4-10-16)15(7-12-17-13-8-15)14-6-5-11-18-14;/h5-6,11H,2-4,7-10,12-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide?
1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide has a molecular weight of 409.40 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(4-thiophen-2-ylthian-4-yl)piperidin-1-ium iodide is sourced from PubChem (CID 24842937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).