1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide

C10H22INS — CID 3030714

IUPAC1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide
SMILESCSCCC[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C10H22NS.HI/c1-11(9-6-10-12-2)7-4-3-5-8-11;/h3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyOPJMLBBDYMNTAK-UHFFFAOYSA-M
MW315.26 g/mol
LogP-0.63
Rot. Bonds4

About 1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide

1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide (PubChem CID 3030714) has the molecular formula C10H22INS and a molecular weight of 315.26 g/mol. Its IUPAC name is 1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide
PubChem CID3030714
Molecular FormulaC10H22INS
Molecular Weight315.26 g/mol
Exact Mass315.05
IUPAC Name1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide
SMILESCSCCC[N+]1(C)CCCCC1.[I-]
InChIInChI=1S/C10H22NS.HI/c1-11(9-6-10-12-2)7-4-3-5-8-11;/h3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyOPJMLBBDYMNTAK-UHFFFAOYSA-M
XLogP-0.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-1-(3-methylsulfanylpropyl)piperidin-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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide?
The IUPAC name of 1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide (CID 3030714) is 1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide.
What is the SMILES notation for 1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide?
The canonical SMILES for 1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide is CSCCC[N+]1(C)CCCCC1.[I-].
What is the InChIKey of 1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide?
The InChIKey is OPJMLBBDYMNTAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NS.HI/c1-11(9-6-10-12-2)7-4-3-5-8-11;/h3-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide?
1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide has a molecular weight of 315.26 g/mol, XLogP of -0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-methylsulfanylpropyl)piperidin-1-ium iodide is sourced from PubChem (CID 3030714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).