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

C19H25IN2O — CID 23724418

IUPACN,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide
SMILESCCN(CC)c1ccc(/C=C/c2cccc[n+]2C)c(OC)c1.[I-]
InChIInChI=1S/C19H25N2O.HI/c1-5-21(6-2)18-13-11-16(19(15-18)22-4)10-12-17-9-7-8-14-20(17)3;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyGYXFAOYBRURVKI-UHFFFAOYSA-M
MW424.33 g/mol
LogP0.54
Rot. Bonds6

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

N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide (PubChem CID 23724418) has the molecular formula C19H25IN2O and a molecular weight of 424.33 g/mol. Its IUPAC name is N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide
PubChem CID23724418
Molecular FormulaC19H25IN2O
Molecular Weight424.33 g/mol
Exact Mass424.10
IUPAC NameN,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide
SMILESCCN(CC)c1ccc(/C=C/c2cccc[n+]2C)c(OC)c1.[I-]
InChIInChI=1S/C19H25N2O.HI/c1-5-21(6-2)18-13-11-16(19(15-18)22-4)10-12-17-9-7-8-14-20(17)3;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyGYXFAOYBRURVKI-UHFFFAOYSA-M
XLogP0.54
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 50.54
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': 'iodine', '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-2-yl)ethenyl]aniline iodide?
The IUPAC name of N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide (CID 23724418) is N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide.
What is the SMILES notation for N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide?
The canonical SMILES for N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide is CCN(CC)c1ccc(/C=C/c2cccc[n+]2C)c(OC)c1.[I-].
What is the InChIKey of N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide?
The InChIKey is GYXFAOYBRURVKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25N2O.HI/c1-5-21(6-2)18-13-11-16(19(15-18)22-4)10-12-17-9-7-8-14-20(17)3;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide?
N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline iodide has a molecular weight of 424.33 g/mol, XLogP of 0.54, 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-2-yl)ethenyl]aniline iodide is sourced from PubChem (CID 23724418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).