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

C30H33F3N5+ — CID 89178745

IUPAC3-[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
SMILESCN(CCN)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)CCC#N)cc3)[n+]2CC(F)(F)F)cc1
InChIInChI=1S/C30H33F3N5/c1-36(21-4-19-34)26-13-7-24(8-14-26)11-17-28-5-3-6-29(38(28)23-30(31,32)33)18-12-25-9-15-27(16-10-25)37(2)22-20-35/h3,5-18H,4,20-23,35H2,1-2H3/q+1
InChIKeyAUWPPUSIWQJYSD-UHFFFAOYSA-N
MW520.62 g/mol
LogP5.62
Rot. Bonds11

About 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

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 (PubChem CID 89178745) has the molecular formula C30H33F3N5+ and a molecular weight of 520.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID89178745
Molecular FormulaC30H33F3N5+
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name3-[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
SMILESCN(CCN)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)CCC#N)cc3)[n+]2CC(F)(F)F)cc1
InChIInChI=1S/C30H33F3N5/c1-36(21-4-19-34)26-13-7-24(8-14-26)11-17-28-5-3-6-29(38(28)23-30(31,32)33)18-12-25-9-15-27(16-10-25)37(2)22-20-35/h3,5-18H,4,20-23,35H2,1-2H3/q+1
InChIKeyAUWPPUSIWQJYSD-UHFFFAOYSA-N
XLogP5.62
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCN)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)CCC#N)cc3)[n+]2CC(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is AUWPPUSIWQJYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N5/c1-36(21-4-19-34)26-13-7-24(8-14-26)11-17-28-5-3-6-29(38(28)23-30(31,32)33)18-12-25-9-15-27(16-10-25)37(2)22-20-35/h3,5-18H,4,20-23,35H2,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 520.62 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89178745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).