3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide

C14H16INS — CID 134117174

IUPAC3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide
SMILESCCc1c[n+](C)ccc1/C=C/c1cccs1.[I-]
InChIInChI=1S/C14H16NS.HI/c1-3-12-11-15(2)9-8-13(12)6-7-14-5-4-10-16-14;/h4-11H,3H2,1-2H3;1H/q+1;/p-1/b7-6+;
InChIKeyXEAZMIQXVBKRRY-UHDJGPCESA-M
MW357.26 g/mol
LogP0.31
Rot. Bonds3

About 3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide

3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide (PubChem CID 134117174) has the molecular formula C14H16INS and a molecular weight of 357.26 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide
PubChem CID134117174
Molecular FormulaC14H16INS
Molecular Weight357.26 g/mol
Exact Mass357.00
IUPAC Name3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide
SMILESCCc1c[n+](C)ccc1/C=C/c1cccs1.[I-]
InChIInChI=1S/C14H16NS.HI/c1-3-12-11-15(2)9-8-13(12)6-7-14-5-4-10-16-14;/h4-11H,3H2,1-2H3;1H/q+1;/p-1/b7-6+;
InChIKeyXEAZMIQXVBKRRY-UHDJGPCESA-M
XLogP0.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-1-methyl-2-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium
CID 134115103
1-methyl-2-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium;hydroiodide
CID 126960183
N-[3-[(E)-2-thiophen-2-ylethenyl]thiophen-2-yl]acetamide
CID 12666433
2-(3-nitrosopent-1-enyl)thiophene
CID 90774527
2-(2-naphthalen-1-ylethenyl)thiophene
CID 71318541
2-[2-(2-thiophen-2-ylethenylsulfonyl)ethenyl]thiophene
CID 141485128
4-[(E)-2-thiophen-2-ylethenyl]-1,3-dithiole-2-thione
CID 12601876
2-[(1Z,4Z)-hepta-1,4-dienyl]thiophene
CID 156698517
(Z)-N,N-dimethyl-3-thiophen-2-ylprop-2-en-1-amine
CID 5452261
4-ethyl-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 8879645
(NZ)-N-[(E)-1-thiophen-2-ylpent-1-en-3-ylidene]hydroxylamine
CID 87646999
N-ethyl-4-[(E)-2-thiophen-2-ylethenyl]aniline
CID 89344655

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide?
The IUPAC name of 3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide (CID 134117174) is 3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide.
What is the SMILES notation for 3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide?
The canonical SMILES for 3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide is CCc1c[n+](C)ccc1/C=C/c1cccs1.[I-].
What is the InChIKey of 3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide?
The InChIKey is XEAZMIQXVBKRRY-UHDJGPCESA-M. The full InChI is InChI=1S/C14H16NS.HI/c1-3-12-11-15(2)9-8-13(12)6-7-14-5-4-10-16-14;/h4-11H,3H2,1-2H3;1H/q+1;/p-1/b7-6+;.
What are the key properties of 3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide?
3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide has a molecular weight of 357.26 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-[(E)-2-thiophen-2-ylethenyl]pyridin-1-ium iodide is sourced from PubChem (CID 134117174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).