2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine

C21H21N2+ — CID 164545240

IUPAC2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine
SMILESC=C1C=C(c2cc[n+](C)cc2)C=CN1/C=C(\C)c1ccccc1
InChIInChI=1S/C21H21N2/c1-17(19-7-5-4-6-8-19)16-23-14-11-21(15-18(23)2)20-9-12-22(3)13-10-20/h4-16H,2H2,1,3H3/q+1/b17-16+
InChIKeyMFKSDTHTCLROQY-WUKNDPDISA-N
MW301.41 g/mol
LogP4.30
Rot. Bonds3

About 2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine

2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine (PubChem CID 164545240) has the molecular formula C21H21N2+ and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine.

Molecular Properties

Compound Name2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine
PubChem CID164545240
Molecular FormulaC21H21N2+
Molecular Weight301.41 g/mol
Exact Mass301.17
IUPAC Name2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine
SMILESC=C1C=C(c2cc[n+](C)cc2)C=CN1/C=C(\C)c1ccccc1
InChIInChI=1S/C21H21N2/c1-17(19-7-5-4-6-8-19)16-23-14-11-21(15-18(23)2)20-9-12-22(3)13-10-20/h4-16H,2H2,1,3H3/q+1/b17-16+
InChIKeyMFKSDTHTCLROQY-WUKNDPDISA-N
XLogP4.30
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.30
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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Related Compounds

2-[hydroxy-[2-methylidene-1-[(E)-2-phenylprop-1-enyl]-4-pyridinyl]methyl]guanidine
CID 167523488
1-[(Z)-2-phenylprop-1-enyl]aziridine
CID 87132052
1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium iodide
CID 12946925
4-(1-ethenylpyrrol-2-yl)-1-methylpyridin-1-ium iodide
CID 15890084
[(E)-but-2-en-2-yl]benzene;methane;2-methylprop-1-ene
CID 155717398
ethane;1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 142017607
4-(2-phenylprop-1-enyl)morpholine
CID 85373526
1-phenyl-4-[(E)-1-(4-phenylphenyl)prop-1-en-2-yl]benzene
CID 101427630
(2E)-2-(1-difluoroboranyl-4-phenyl-2-pyridinylidene)-1-phenylethanone
CID 177473670
methanol;2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide
CID 139055816
1-bromoprop-1-en-2-ylbenzene
CID 5152757
[(E)-1-chloroprop-1-en-2-yl]benzene
CID 12504275

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine?
The IUPAC name of 2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine (CID 164545240) is 2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine.
What is the SMILES notation for 2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine?
The canonical SMILES for 2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine is C=C1C=C(c2cc[n+](C)cc2)C=CN1/C=C(\C)c1ccccc1.
What is the InChIKey of 2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine?
The InChIKey is MFKSDTHTCLROQY-WUKNDPDISA-N. The full InChI is InChI=1S/C21H21N2/c1-17(19-7-5-4-6-8-19)16-23-14-11-21(15-18(23)2)20-9-12-22(3)13-10-20/h4-16H,2H2,1,3H3/q+1/b17-16+.
What are the key properties of 2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine?
2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine has a molecular weight of 301.41 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-(1-methylpyridin-1-ium-4-yl)-1-[(E)-2-phenylprop-1-enyl]pyridine is sourced from PubChem (CID 164545240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).