1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium

C22H18NO2+ — CID 6157663

IUPAC1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium
SMILESC[n+]1ccccc1/C=C/C1=C(c2ccccc2)Oc2ccccc2O1
InChIInChI=1S/C22H18NO2/c1-23-16-8-7-11-18(23)14-15-21-22(17-9-3-2-4-10-17)25-20-13-6-5-12-19(20)24-21/h2-16H,1H3/q+1/b15-14+
InChIKeyNFLKHMYDASACJF-CCEZHUSRSA-N
MW328.39 g/mol
LogP4.36
Rot. Bonds3

About 1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium

1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium (PubChem CID 6157663) has the molecular formula C22H18NO2+ and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium
PubChem CID6157663
Molecular FormulaC22H18NO2+
Molecular Weight328.39 g/mol
Exact Mass328.13
IUPAC Name1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium
SMILESC[n+]1ccccc1/C=C/C1=C(c2ccccc2)Oc2ccccc2O1
InChIInChI=1S/C22H18NO2/c1-23-16-8-7-11-18(23)14-15-21-22(17-9-3-2-4-10-17)25-20-13-6-5-12-19(20)24-21/h2-16H,1H3/q+1/b15-14+
InChIKeyNFLKHMYDASACJF-CCEZHUSRSA-N
XLogP4.36
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium (CID 6157663) is 1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium is C[n+]1ccccc1/C=C/C1=C(c2ccccc2)Oc2ccccc2O1.
What is the InChIKey of 1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium?
The InChIKey is NFLKHMYDASACJF-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H18NO2/c1-23-16-8-7-11-18(23)14-15-21-22(17-9-3-2-4-10-17)25-20-13-6-5-12-19(20)24-21/h2-16H,1H3/q+1/b15-14+.
What are the key properties of 1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium?
1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium has a molecular weight of 328.39 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-2-(3-phenyl-1,4-benzodioxin-2-yl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 6157663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).