2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

C21H21N2+ — CID 11645116

IUPAC2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESNCC[n+]1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H21N2/c22-14-17-23-15-12-19(13-16-23)7-6-18-8-10-21(11-9-18)20-4-2-1-3-5-20/h1-13,15-16H,14,17,22H2/q+1/b7-6+
InChIKeyLOEISEZZKYSNCQ-VOTSOKGWSA-N
MW301.41 g/mol
LogP3.77
Rot. Bonds5

About 2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine

2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (PubChem CID 11645116) has the molecular formula C21H21N2+ and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
PubChem CID11645116
Molecular FormulaC21H21N2+
Molecular Weight301.41 g/mol
Exact Mass301.17
IUPAC Name2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
SMILESNCC[n+]1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C21H21N2/c22-14-17-23-15-12-19(13-16-23)7-6-18-8-10-21(11-9-18)20-4-2-1-3-5-20/h1-13,15-16H,14,17,22H2/q+1/b7-6+
InChIKeyLOEISEZZKYSNCQ-VOTSOKGWSA-N
XLogP3.77
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23757809
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CID 100917336
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23757866
1-phenyl-4-[(1Z,3E)-4-(4-phenylphenyl)buta-1,3-dienyl]benzene
CID 54609084
4-[2-(4-phenylphenyl)ethenyl]phenol
CID 73178657
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine
CID 102410007
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-4-[(E)-2-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]ethenyl]aniline
CID 59533083
N-phenyl-N-(4-phenylphenyl)-4-[(E)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]aniline
CID 58715854
2-[4-[(E)-2-(4-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol
CID 88913748
1-(3-phenylprop-2-enyl)-4-[1-(3-phenylprop-2-enyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
CID 171336477

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The IUPAC name of 2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine (CID 11645116) is 2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The canonical SMILES for 2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is NCC[n+]1ccc(/C=C/c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
The InChIKey is LOEISEZZKYSNCQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H21N2/c22-14-17-23-15-12-19(13-16-23)7-6-18-8-10-21(11-9-18)20-4-2-1-3-5-20/h1-13,15-16H,14,17,22H2/q+1/b7-6+.
What are the key properties of 2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine?
2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine has a molecular weight of 301.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(4-phenylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine is sourced from PubChem (CID 11645116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).