3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile

C21H25N4+ — CID 23815947

IUPAC3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile
SMILESC=Cc1cccc(/C=C/c2ccc(N(C)CCC#N)cc2)[n+]1CCN
InChIInChI=1S/C21H25N4/c1-3-19-6-4-7-21(25(19)17-15-23)13-10-18-8-11-20(12-9-18)24(2)16-5-14-22/h3-4,6-13H,1,5,15-17,23H2,2H3/q+1
InChIKeyRMXOZMVNMYCNII-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.10
Rot. Bonds8

About 3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile

3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile (PubChem CID 23815947) has the molecular formula C21H25N4+ and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile
PubChem CID23815947
Molecular FormulaC21H25N4+
Molecular Weight333.46 g/mol
Exact Mass333.21
IUPAC Name3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile
SMILESC=Cc1cccc(/C=C/c2ccc(N(C)CCC#N)cc2)[n+]1CCN
InChIInChI=1S/C21H25N4/c1-3-19-6-4-7-21(25(19)17-15-23)13-10-18-8-11-20(12-9-18)24(2)16-5-14-22/h3-4,6-13H,1,5,15-17,23H2,2H3/q+1
InChIKeyRMXOZMVNMYCNII-UHFFFAOYSA-N
XLogP3.10
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

3-[4-[(E)-2-[6-[(E)-2-[4-[2-aminoethyl(methyl)amino]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile
CID 89178745
3-[N-methyl-4-[(E)-2-pyridin-2-ylethenyl]anilino]propanenitrile
CID 146609408
N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[1-butyl-6-[(E)-2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]phenyl]ethenyl]pyridin-1-ium-2-yl]ethenyl]phenyl]ethenyl]aniline
CID 177403971
CID 160501246
CID 160501246
3-[N-methyl-4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]anilino]propanenitrile
CID 135830252
3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propanenitrile
CID 70223318
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873134
[4-[2-cyanoethyl(methyl)amino]phenyl]methyl-prop-2-enylazanium
CID 8024766
4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 6307268
tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate
CID 169468745
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
3-[4-(2,3-dihydro-1H-perimidin-2-yl)-N-methylanilino]propanenitrile
CID 134118093

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile (CID 23815947) is 3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile is C=Cc1cccc(/C=C/c2ccc(N(C)CCC#N)cc2)[n+]1CCN.
What is the InChIKey of 3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile?
The InChIKey is RMXOZMVNMYCNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4/c1-3-19-6-4-7-21(25(19)17-15-23)13-10-18-8-11-20(12-9-18)24(2)16-5-14-22/h3-4,6-13H,1,5,15-17,23H2,2H3/q+1.
What are the key properties of 3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile?
3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile has a molecular weight of 333.46 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[1-(2-aminoethyl)-6-ethenylpyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 23815947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).