[(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide

C13H22INOS — CID 6433323

IUPAC[(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide
SMILESC/C=C/C(O)(CC[N+](C)(C)C)c1cccs1.[I-]
InChIInChI=1S/C13H22NOS.HI/c1-5-8-13(15,9-10-14(2,3)4)12-7-6-11-16-12;/h5-8,11,15H,9-10H2,1-4H3;1H/q+1;/p-1/b8-5+;
InChIKeyYOWCTCKYNMEAFE-HAAWTFQLSA-M
MW367.30 g/mol
LogP-0.39
Rot. Bonds5

About [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide

[(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide (PubChem CID 6433323) has the molecular formula C13H22INOS and a molecular weight of 367.30 g/mol. Its IUPAC name is [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide
PubChem CID6433323
Molecular FormulaC13H22INOS
Molecular Weight367.30 g/mol
Exact Mass367.05
IUPAC Name[(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide
SMILESC/C=C/C(O)(CC[N+](C)(C)C)c1cccs1.[I-]
InChIInChI=1S/C13H22NOS.HI/c1-5-8-13(15,9-10-14(2,3)4)12-7-6-11-16-12;/h5-8,11,15H,9-10H2,1-4H3;1H/q+1;/p-1/b8-5+;
InChIKeyYOWCTCKYNMEAFE-HAAWTFQLSA-M
XLogP-0.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide?
The IUPAC name of [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide (CID 6433323) is [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide.
What is the SMILES notation for [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide?
The canonical SMILES for [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide is C/C=C/C(O)(CC[N+](C)(C)C)c1cccs1.[I-].
What is the InChIKey of [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide?
The InChIKey is YOWCTCKYNMEAFE-HAAWTFQLSA-M. The full InChI is InChI=1S/C13H22NOS.HI/c1-5-8-13(15,9-10-14(2,3)4)12-7-6-11-16-12;/h5-8,11,15H,9-10H2,1-4H3;1H/q+1;/p-1/b8-5+;.
What are the key properties of [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide?
[(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide has a molecular weight of 367.30 g/mol, XLogP of -0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium iodide is sourced from PubChem (CID 6433323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).