1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide

C18H21IN2 — CID 91995316

IUPAC1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
SMILESC[n+]1ccc(/C=C/c2ccc(N3CCCC3)cc2)cc1.[I-]
InChIInChI=1S/C18H21N2.HI/c1-19-14-10-17(11-15-19)5-4-16-6-8-18(9-7-16)20-12-2-3-13-20;/h4-11,14-15H,2-3,12-13H2,1H3;1H/q+1;/p-1
InChIKeyYZZOUFAQSLEVCT-UHFFFAOYSA-M
MW392.28 g/mol
LogP0.29
Rot. Bonds3

About 1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide

1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide (PubChem CID 91995316) has the molecular formula C18H21IN2 and a molecular weight of 392.28 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
PubChem CID91995316
Molecular FormulaC18H21IN2
Molecular Weight392.28 g/mol
Exact Mass392.07
IUPAC Name1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
SMILESC[n+]1ccc(/C=C/c2ccc(N3CCCC3)cc2)cc1.[I-]
InChIInChI=1S/C18H21N2.HI/c1-19-14-10-17(11-15-19)5-4-16-6-8-18(9-7-16)20-12-2-3-13-20;/h4-11,14-15H,2-3,12-13H2,1H3;1H/q+1;/p-1
InChIKeyYZZOUFAQSLEVCT-UHFFFAOYSA-M
XLogP0.29
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide?
The IUPAC name of 1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide (CID 91995316) is 1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide.
What is the SMILES notation for 1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide?
The canonical SMILES for 1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide is C[n+]1ccc(/C=C/c2ccc(N3CCCC3)cc2)cc1.[I-].
What is the InChIKey of 1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide?
The InChIKey is YZZOUFAQSLEVCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2.HI/c1-19-14-10-17(11-15-19)5-4-16-6-8-18(9-7-16)20-12-2-3-13-20;/h4-11,14-15H,2-3,12-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide?
1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide has a molecular weight of 392.28 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide is sourced from PubChem (CID 91995316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).