4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide

C16H26INOS — CID 12004533

IUPAC4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide
SMILESC[N+]1(CCCCSc2ccc(O)cc2)CCCCC1.[I-]
InChIInChI=1S/C16H25NOS.HI/c1-17(11-3-2-4-12-17)13-5-6-14-19-16-9-7-15(18)8-10-16;/h7-10H,2-6,11-14H2,1H3;1H
InChIKeyBEBFPEFWUMSUMB-UHFFFAOYSA-N
MW407.36 g/mol
LogP0.90
Rot. Bonds6

About 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide

4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide (PubChem CID 12004533) has the molecular formula C16H26INOS and a molecular weight of 407.36 g/mol. Its IUPAC name is 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide.

Molecular Properties

Compound Name4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide
PubChem CID12004533
Molecular FormulaC16H26INOS
Molecular Weight407.36 g/mol
Exact Mass407.08
IUPAC Name4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide
SMILESC[N+]1(CCCCSc2ccc(O)cc2)CCCCC1.[I-]
InChIInChI=1S/C16H25NOS.HI/c1-17(11-3-2-4-12-17)13-5-6-14-19-16-9-7-15(18)8-10-16;/h7-10H,2-6,11-14H2,1H3;1H
InChIKeyBEBFPEFWUMSUMB-UHFFFAOYSA-N
XLogP0.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol 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 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide?
The IUPAC name of 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide (CID 12004533) is 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide.
What is the SMILES notation for 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide?
The canonical SMILES for 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide is C[N+]1(CCCCSc2ccc(O)cc2)CCCCC1.[I-].
What is the InChIKey of 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide?
The InChIKey is BEBFPEFWUMSUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS.HI/c1-17(11-3-2-4-12-17)13-5-6-14-19-16-9-7-15(18)8-10-16;/h7-10H,2-6,11-14H2,1H3;1H.
What are the key properties of 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide?
4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide has a molecular weight of 407.36 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpiperidin-1-ium-1-yl)butylsulfanyl]phenol iodide is sourced from PubChem (CID 12004533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).