N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline

C19H25N2O+ — CID 6489904

IUPACN,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
SMILESCCN(CC)c1ccc(/C=C/c2cc[n+](C)cc2)c(OC)c1
InChIInChI=1S/C19H25N2O/c1-5-21(6-2)18-10-9-17(19(15-18)22-4)8-7-16-11-13-20(3)14-12-16/h7-15H,5-6H2,1-4H3/q+1
InChIKeyQBNOBCLCIFSXFN-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.54
Rot. Bonds6

About N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline

N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline (PubChem CID 6489904) has the molecular formula C19H25N2O+ and a molecular weight of 297.42 g/mol. Its IUPAC name is N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
PubChem CID6489904
Molecular FormulaC19H25N2O+
Molecular Weight297.42 g/mol
Exact Mass297.20
IUPAC NameN,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
SMILESCCN(CC)c1ccc(/C=C/c2cc[n+](C)cc2)c(OC)c1
InChIInChI=1S/C19H25N2O/c1-5-21(6-2)18-10-9-17(19(15-18)22-4)8-7-16-11-13-20(3)14-12-16/h7-15H,5-6H2,1-4H3/q+1
InChIKeyQBNOBCLCIFSXFN-UHFFFAOYSA-N
XLogP3.54
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?
The IUPAC name of N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline (CID 6489904) is N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline.
What is the SMILES notation for N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?
The canonical SMILES for N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline is CCN(CC)c1ccc(/C=C/c2cc[n+](C)cc2)c(OC)c1.
What is the InChIKey of N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?
The InChIKey is QBNOBCLCIFSXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N2O/c1-5-21(6-2)18-10-9-17(19(15-18)22-4)8-7-16-11-13-20(3)14-12-16/h7-15H,5-6H2,1-4H3/q+1.
What are the key properties of N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?
N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline has a molecular weight of 297.42 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline is sourced from PubChem (CID 6489904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).