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

C17H16INO — CID 171668991

IUPAC4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccc(/C=C/C2=Cc3ccccc3OC2)cc1.[I-]
InChIInChI=1S/C17H16NO.HI/c1-18-10-8-14(9-11-18)6-7-15-12-16-4-2-3-5-17(16)19-13-15;/h2-12H,13H2,1H3;1H/q+1;/p-1/b7-6+;
InChIKeyISCWHRSVNKQZRU-UHDJGPCESA-M
MW377.23 g/mol
LogP0.00
Rot. Bonds2

About 4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide

4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide (PubChem CID 171668991) has the molecular formula C17H16INO and a molecular weight of 377.23 g/mol. Its IUPAC name is 4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide
PubChem CID171668991
Molecular FormulaC17H16INO
Molecular Weight377.23 g/mol
Exact Mass377.03
IUPAC Name4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccc(/C=C/C2=Cc3ccccc3OC2)cc1.[I-]
InChIInChI=1S/C17H16NO.HI/c1-18-10-8-14(9-11-18)6-7-15-12-16-4-2-3-5-17(16)19-13-15;/h2-12H,13H2,1H3;1H/q+1;/p-1/b7-6+;
InChIKeyISCWHRSVNKQZRU-UHDJGPCESA-M
XLogP0.00
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 50.00
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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Related Compounds

2-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium
CID 6490011
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
3-(2H-chromen-3-yl)prop-2-enoic acid
CID 53405773
3-hexa-1,3,5-trienyl-2H-chromene
CID 159435301
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
(E)-N-(4-acetamidophenyl)-3-(2H-chromen-3-yl)prop-2-enamide
CID 7465096
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline
CID 25157945
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
(E)-3-(2H-chromen-3-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 7465051
3-[4-(2H-chromen-3-yl)phenyl]-2H-chromene
CID 101244851
4-[(E)-2-cyclohexa-1,3-dien-1-ylethenyl]-1-methylpyridin-1-ium
CID 143419731
(E)-3-(2H-chromen-3-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 7465050

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide?
The IUPAC name of 4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide (CID 171668991) is 4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide?
The canonical SMILES for 4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide is C[n+]1ccc(/C=C/C2=Cc3ccccc3OC2)cc1.[I-].
What is the InChIKey of 4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide?
The InChIKey is ISCWHRSVNKQZRU-UHDJGPCESA-M. The full InChI is InChI=1S/C17H16NO.HI/c1-18-10-8-14(9-11-18)6-7-15-12-16-4-2-3-5-17(16)19-13-15;/h2-12H,13H2,1H3;1H/q+1;/p-1/b7-6+;.
What are the key properties of 4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide?
4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide has a molecular weight of 377.23 g/mol, XLogP of 0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2H-chromen-3-yl)ethenyl]-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 171668991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).