2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate

C19H23ClN2O4 — CID 140696499

IUPAC2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate
SMILESCC[n+]1ccccc1C=CC=Cc1ccccc1N(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H23N2.ClHO4/c1-4-21-16-10-9-14-18(21)13-7-5-11-17-12-6-8-15-19(17)20(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOVZGUAYBPJHZGR-UHFFFAOYSA-M
MW378.86 g/mol
LogP-0.97
Rot. Bonds5

About 2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate

2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate (PubChem CID 140696499) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate.

Molecular Properties

Compound Name2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate
PubChem CID140696499
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Name2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate
SMILESCC[n+]1ccccc1C=CC=Cc1ccccc1N(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H23N2.ClHO4/c1-4-21-16-10-9-14-18(21)13-7-5-11-17-12-6-8-15-19(17)20(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOVZGUAYBPJHZGR-UHFFFAOYSA-M
XLogP-0.97
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
(E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide
CID 10852012
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline
CID 155451560
4-[4-[2-[(1-ethylpyridin-1-ium-2-yl)methylidene]chromen-4-yl]buta-1,3-dienyl]-N,N-dimethylaniline perchlorate
CID 139653930
N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride
CID 68819776
2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 76595578
1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium
CID 6140494
N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 143547026
4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 76595650
2-[2-(4-chlorophenyl)ethenyl]-N,N-dimethylaniline
CID 53425877
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium
CID 5105203

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate?
The IUPAC name of 2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate (CID 140696499) is 2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate.
What is the SMILES notation for 2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate?
The canonical SMILES for 2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate is CC[n+]1ccccc1C=CC=Cc1ccccc1N(C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate?
The InChIKey is OVZGUAYBPJHZGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2.ClHO4/c1-4-21-16-10-9-14-18(21)13-7-5-11-17-12-6-8-15-19(17)20(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate?
2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate has a molecular weight of 378.86 g/mol, XLogP of -0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate is sourced from PubChem (CID 140696499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).