1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide

C18H16INS — CID 46906798

IUPAC1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide
SMILESC[n+]1ccccc1/C=C/c1cc(-c2ccccc2)cs1.[I-]
InChIInChI=1S/C18H16NS.HI/c1-19-12-6-5-9-17(19)10-11-18-13-16(14-20-18)15-7-3-2-4-8-15;/h2-14H,1H3;1H/q+1;/p-1/b11-10+;
InChIKeyOINFOXBMBYRBJK-ASTDGNLGSA-M
MW405.30 g/mol
LogP1.41
Rot. Bonds3

About 1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide

1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide (PubChem CID 46906798) has the molecular formula C18H16INS and a molecular weight of 405.30 g/mol. Its IUPAC name is 1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide
PubChem CID46906798
Molecular FormulaC18H16INS
Molecular Weight405.30 g/mol
Exact Mass405.00
IUPAC Name1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide
SMILESC[n+]1ccccc1/C=C/c1cc(-c2ccccc2)cs1.[I-]
InChIInChI=1S/C18H16NS.HI/c1-19-12-6-5-9-17(19)10-11-18-13-16(14-20-18)15-7-3-2-4-8-15;/h2-14H,1H3;1H/q+1;/p-1/b11-10+;
InChIKeyOINFOXBMBYRBJK-ASTDGNLGSA-M
XLogP1.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide?
The IUPAC name of 1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide (CID 46906798) is 1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide?
The canonical SMILES for 1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide is C[n+]1ccccc1/C=C/c1cc(-c2ccccc2)cs1.[I-].
What is the InChIKey of 1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide?
The InChIKey is OINFOXBMBYRBJK-ASTDGNLGSA-M. The full InChI is InChI=1S/C18H16NS.HI/c1-19-12-6-5-9-17(19)10-11-18-13-16(14-20-18)15-7-3-2-4-8-15;/h2-14H,1H3;1H/q+1;/p-1/b11-10+;.
What are the key properties of 1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide?
1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide has a molecular weight of 405.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-2-(4-phenylthiophen-2-yl)ethenyl]pyridin-1-ium iodide is sourced from PubChem (CID 46906798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).