2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium

C17H16NO+ — CID 6490011

IUPAC2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1/C=C/C1=Cc2ccccc2OC1
InChIInChI=1S/C17H16NO/c1-18-11-5-4-7-16(18)10-9-14-12-15-6-2-3-8-17(15)19-13-14/h2-12H,13H2,1H3/q+1/b10-9+
InChIKeyBPHPJJMQRBLWRA-MDZDMXLPSA-N
MW250.32 g/mol
LogP3.00
Rot. Bonds2

About 2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium

2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium (PubChem CID 6490011) has the molecular formula C17H16NO+ and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium
PubChem CID6490011
Molecular FormulaC17H16NO+
Molecular Weight250.32 g/mol
Exact Mass250.12
IUPAC Name2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium
SMILESC[n+]1ccccc1/C=C/C1=Cc2ccccc2OC1
InChIInChI=1S/C17H16NO/c1-18-11-5-4-7-16(18)10-9-14-12-15-6-2-3-8-17(15)19-13-14/h2-12H,13H2,1H3/q+1/b10-9+
InChIKeyBPHPJJMQRBLWRA-MDZDMXLPSA-N
XLogP3.00
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium (CID 6490011) is 2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium is C[n+]1ccccc1/C=C/C1=Cc2ccccc2OC1.
What is the InChIKey of 2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium?
The InChIKey is BPHPJJMQRBLWRA-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16NO/c1-18-11-5-4-7-16(18)10-9-14-12-15-6-2-3-8-17(15)19-13-14/h2-12H,13H2,1H3/q+1/b10-9+.
What are the key properties of 2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium?
2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium has a molecular weight of 250.32 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 6490011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).