N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline

C16H19N2+ — CID 102504283

IUPACN,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
SMILESCN(C)c1cccc(/C=C/c2cccc[n+]2C)c1
InChIInChI=1S/C16H19N2/c1-17(2)16-9-6-7-14(13-16)10-11-15-8-4-5-12-18(15)3/h4-13H,1-3H3/q+1/b11-10+
InChIKeyCCQBHWCRNKCAMR-ZHACJKMWSA-N
MW239.34 g/mol
LogP2.75
Rot. Bonds3

About N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline

N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline (PubChem CID 102504283) has the molecular formula C16H19N2+ and a molecular weight of 239.34 g/mol. Its IUPAC name is N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
PubChem CID102504283
Molecular FormulaC16H19N2+
Molecular Weight239.34 g/mol
Exact Mass239.15
IUPAC NameN,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
SMILESCN(C)c1cccc(/C=C/c2cccc[n+]2C)c1
InChIInChI=1S/C16H19N2/c1-17(2)16-9-6-7-14(13-16)10-11-15-8-4-5-12-18(15)3/h4-13H,1-3H3/q+1/b11-10+
InChIKeyCCQBHWCRNKCAMR-ZHACJKMWSA-N
XLogP2.75
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.75
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 N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline (CID 102504283) is N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline is CN(C)c1cccc(/C=C/c2cccc[n+]2C)c1.
What is the InChIKey of N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?
The InChIKey is CCQBHWCRNKCAMR-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H19N2/c1-17(2)16-9-6-7-14(13-16)10-11-15-8-4-5-12-18(15)3/h4-13H,1-3H3/q+1/b11-10+.
What are the key properties of N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?
N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline has a molecular weight of 239.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 102504283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).