N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide

C19H25IN2 — CID 45049277

IUPACN,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide
SMILESCCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1.[I-]
InChIInChI=1S/C19H25N2.HI/c1-4-20(5-2)19-14-11-17(12-15-19)10-13-18-9-7-8-16-21(18)6-3;/h7-16H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyWZHBDOPQGWBNEU-UHFFFAOYSA-M
MW408.33 g/mol
LogP1.01
Rot. Bonds6

About N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide

N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide (PubChem CID 45049277) has the molecular formula C19H25IN2 and a molecular weight of 408.33 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide
PubChem CID45049277
Molecular FormulaC19H25IN2
Molecular Weight408.33 g/mol
Exact Mass408.11
IUPAC NameN,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide
SMILESCCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1.[I-]
InChIInChI=1S/C19H25N2.HI/c1-4-20(5-2)19-14-11-17(12-15-19)10-13-18-9-7-8-16-21(18)6-3;/h7-16H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyWZHBDOPQGWBNEU-UHFFFAOYSA-M
XLogP1.01
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide?
The IUPAC name of N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide (CID 45049277) is N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide.
What is the SMILES notation for N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide?
The canonical SMILES for N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide is CCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1.[I-].
What is the InChIKey of N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide?
The InChIKey is WZHBDOPQGWBNEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25N2.HI/c1-4-20(5-2)19-14-11-17(12-15-19)10-13-18-9-7-8-16-21(18)6-3;/h7-16H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide?
N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide has a molecular weight of 408.33 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]aniline iodide is sourced from PubChem (CID 45049277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).