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

C13H15IN2 — CID 57395894

IUPAC1-methyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide
SMILESCn1cccc1/C=C/c1cccc[n+]1C.[I-]
InChIInChI=1S/C13H15N2.HI/c1-14-10-4-3-6-12(14)8-9-13-7-5-11-15(13)2;/h3-11H,1-2H3;1H/q+1;/p-1
InChIKeyGVIABNDXGGISBY-UHFFFAOYSA-M
MW326.18 g/mol
LogP-0.98
Rot. Bonds2

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

1-methyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide (PubChem CID 57395894) has the molecular formula C13H15IN2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 1-methyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide
PubChem CID57395894
Molecular FormulaC13H15IN2
Molecular Weight326.18 g/mol
Exact Mass326.03
IUPAC Name1-methyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide
SMILESCn1cccc1/C=C/c1cccc[n+]1C.[I-]
InChIInChI=1S/C13H15N2.HI/c1-14-10-4-3-6-12(14)8-9-13-7-5-11-15(13)2;/h3-11H,1-2H3;1H/q+1;/p-1
InChIKeyGVIABNDXGGISBY-UHFFFAOYSA-M
XLogP-0.98
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 5-0.98
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-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide?
The IUPAC name of 1-methyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide (CID 57395894) is 1-methyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-methyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide?
The canonical SMILES for 1-methyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide is Cn1cccc1/C=C/c1cccc[n+]1C.[I-].
What is the InChIKey of 1-methyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide?
The InChIKey is GVIABNDXGGISBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N2.HI/c1-14-10-4-3-6-12(14)8-9-13-7-5-11-15(13)2;/h3-11H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide?
1-methyl-2-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide has a molecular weight of 326.18 g/mol, XLogP of -0.98, 2 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-(1-methylpyrrol-2-yl)ethenyl]pyridin-1-ium iodide is sourced from PubChem (CID 57395894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).