4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline

C29H33F3N3O2+ — CID 89021775

IUPAC4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline
SMILESCOc1cc(N(C)C)ccc1/C=C/c1cccc(/C=C/c2ccc(N(C)C)cc2OC)[n+]1CC(F)(F)F
InChIInChI=1S/C29H33F3N3O2/c1-33(2)25-16-12-21(27(18-25)36-5)10-14-23-8-7-9-24(35(23)20-29(30,31)32)15-11-22-13-17-26(34(3)4)19-28(22)37-6/h7-19H,20H2,1-6H3/q+1
InChIKeyFQJDRWPKVJEUOE-UHFFFAOYSA-N
MW512.60 g/mol
LogP6.03
Rot. Bonds9

About 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline

4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline (PubChem CID 89021775) has the molecular formula C29H33F3N3O2+ and a molecular weight of 512.60 g/mol. Its IUPAC name is 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline
PubChem CID89021775
Molecular FormulaC29H33F3N3O2+
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline
SMILESCOc1cc(N(C)C)ccc1/C=C/c1cccc(/C=C/c2ccc(N(C)C)cc2OC)[n+]1CC(F)(F)F
InChIInChI=1S/C29H33F3N3O2/c1-33(2)25-16-12-21(27(18-25)36-5)10-14-23-8-7-9-24(35(23)20-29(30,31)32)15-11-22-13-17-26(34(3)4)19-28(22)37-6/h7-19H,20H2,1-6H3/q+1
InChIKeyFQJDRWPKVJEUOE-UHFFFAOYSA-N
XLogP6.03
TPSA28.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.03
H-Bond Donors ≤ 50
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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Related Compounds

N,N-diethyl-3-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 6489904
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
(1E,4Z,6E)-1,7-bis[4-(dimethylamino)-2-methoxyphenyl]-4-ethyl-5-hydroxyhepta-1,4,6-trien-3-one
CID 46239243
5-(dimethylamino)-2-[(E)-2-[3-[(E)-2-[4-(dimethylamino)-2-hydroxyphenyl]ethenyl]-2-(2,2,2-trifluoroethyl)phenyl]ethenyl]phenol
CID 89178743
4-[(E)-2-[4-[(E)-2-[3,5-bis[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 101371882
2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium
CID 89021688
(E)-3-[2-methoxy-4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 117333674
4-(2,2-diisocyanoethenyl)-3-methoxy-N,N-dimethylaniline
CID 18730779
1-[(Z)-2-[2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-2,4-dimethoxybenzene
CID 171376648
N,N,3-trimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 10736756
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 43068430
2,4-dimethoxy-1-[(E)-2-(3-methoxyphenyl)ethenyl]benzene
CID 90666858

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline (CID 89021775) is 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline is COc1cc(N(C)C)ccc1/C=C/c1cccc(/C=C/c2ccc(N(C)C)cc2OC)[n+]1CC(F)(F)F.
What is the InChIKey of 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline?
The InChIKey is FQJDRWPKVJEUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N3O2/c1-33(2)25-16-12-21(27(18-25)36-5)10-14-23-8-7-9-24(35(23)20-29(30,31)32)15-11-22-13-17-26(34(3)4)19-28(22)37-6/h7-19H,20H2,1-6H3/q+1.
What are the key properties of 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline?
4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline has a molecular weight of 512.60 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-2-methoxyphenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]-3-methoxy-N,N-dimethylaniline is sourced from PubChem (CID 89021775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).