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

C13H22NOS+ — CID 6433324

IUPAC[(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium
SMILESC/C=C/C(O)(CC[N+](C)(C)C)c1cccs1
InChIInChI=1S/C13H22NOS/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/q+1/b8-5+
InChIKeyWDTMXKWYOMSNBG-VMPITWQZSA-N
MW240.39 g/mol
LogP2.61
Rot. Bonds5

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

[(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium (PubChem CID 6433324) has the molecular formula C13H22NOS+ and a molecular weight of 240.39 g/mol. Its IUPAC name is [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium
PubChem CID6433324
Molecular FormulaC13H22NOS+
Molecular Weight240.39 g/mol
Exact Mass240.14
IUPAC Name[(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium
SMILESC/C=C/C(O)(CC[N+](C)(C)C)c1cccs1
InChIInChI=1S/C13H22NOS/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/q+1/b8-5+
InChIKeyWDTMXKWYOMSNBG-VMPITWQZSA-N
XLogP2.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium (CID 6433324) is [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium.
What is the SMILES notation for [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium?
The canonical SMILES for [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium is C/C=C/C(O)(CC[N+](C)(C)C)c1cccs1.
What is the InChIKey of [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium?
The InChIKey is WDTMXKWYOMSNBG-VMPITWQZSA-N. The full InChI is InChI=1S/C13H22NOS/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/q+1/b8-5+.
What are the key properties of [(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium?
[(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium has a molecular weight of 240.39 g/mol, XLogP of 2.61, 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 is sourced from PubChem (CID 6433324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).