3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine

C33H41F3N3O2+ — CID 89021779

IUPAC3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(/C=C/c2cccc(/C=C/c3ccc(OCCCN(C)C)cc3)[n+]2CC(F)(F)F)cc1
InChIInChI=1S/C33H41F3N3O2/c1-37(2)22-6-24-40-31-18-12-27(13-19-31)10-16-29-8-5-9-30(39(29)26-33(34,35)36)17-11-28-14-20-32(21-15-28)41-25-7-23-38(3)4/h5,8-21H,6-7,22-26H2,1-4H3/q+1/b16-10+,17-11+
InChIKeyPDRHZWFHVIIDNA-OTYYAQKOSA-N
MW568.70 g/mol
LogP6.54
Rot. Bonds15

About 3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine

3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 89021779) has the molecular formula C33H41F3N3O2+ and a molecular weight of 568.70 g/mol. Its IUPAC name is 3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID89021779
Molecular FormulaC33H41F3N3O2+
Molecular Weight568.70 g/mol
Exact Mass568.31
IUPAC Name3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccc(/C=C/c2cccc(/C=C/c3ccc(OCCCN(C)C)cc3)[n+]2CC(F)(F)F)cc1
InChIInChI=1S/C33H41F3N3O2/c1-37(2)22-6-24-40-31-18-12-27(13-19-31)10-16-29-8-5-9-30(39(29)26-33(34,35)36)17-11-28-14-20-32(21-15-28)41-25-7-23-38(3)4/h5,8-21H,6-7,22-26H2,1-4H3/q+1/b16-10+,17-11+
InChIKeyPDRHZWFHVIIDNA-OTYYAQKOSA-N
XLogP6.54
TPSA28.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

N,N-dimethyl-3-[4-[(Z)-prop-1-enyl]phenoxy]propan-1-amine
CID 143260557
2,6-bis[(E)-2-(4-methylsulfonylphenyl)ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium
CID 89021688
3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal
CID 140994442
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
N,N-dimethyl-3-[4-[(E)-2-(2-nitrophenyl)ethenyl]phenoxy]propan-1-amine
CID 118960630
N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide
CID 6736164
1-[4-[3-(dimethylamino)propoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554617
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid
CID 67567650
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine
CID 79334607
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 89021779) is 3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc(/C=C/c2cccc(/C=C/c3ccc(OCCCN(C)C)cc3)[n+]2CC(F)(F)F)cc1.
What is the InChIKey of 3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is PDRHZWFHVIIDNA-OTYYAQKOSA-N. The full InChI is InChI=1S/C33H41F3N3O2/c1-37(2)22-6-24-40-31-18-12-27(13-19-31)10-16-29-8-5-9-30(39(29)26-33(34,35)36)17-11-28-14-20-32(21-15-28)41-25-7-23-38(3)4/h5,8-21H,6-7,22-26H2,1-4H3/q+1/b16-10+,17-11+.
What are the key properties of 3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-[(E)-2-[6-[(E)-2-[4-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 568.70 g/mol, XLogP of 6.54, 15 rotatable bonds, 0 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-[3-(dimethylamino)propoxy]phenyl]ethenyl]-1-(2,2,2-trifluoroethyl)pyridin-1-ium-2-yl]ethenyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 89021779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).