4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

C25H27N3O — CID 6307268

IUPAC4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2[O-])cc1
InChIInChI=1S/C25H27N3O/c1-26(2)22-14-8-20(9-15-22)12-18-24-6-5-7-25(28(24)29)19-13-21-10-16-23(17-11-21)27(3)4/h5-19H,1-4H3/b18-12+,19-13+
InChIKeyUEIGXMGVPPDAIP-KLCVKJMQSA-N
MW385.51 g/mol
LogP4.79
Rot. Bonds6

About 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 6307268) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID6307268
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2[O-])cc1
InChIInChI=1S/C25H27N3O/c1-26(2)22-14-8-20(9-15-22)12-18-24-6-5-7-25(28(24)29)19-13-21-10-16-23(17-11-21)27(3)4/h5-19H,1-4H3/b18-12+,19-13+
InChIKeyUEIGXMGVPPDAIP-KLCVKJMQSA-N
XLogP4.79
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[2-(1-oxidopyridin-1-ium-2-yl)ethenyl]aniline
CID 3772673
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
N,N-dimethyl-4-[(E)-2-(3-methylphenyl)ethenyl]aniline
CID 6538430
4-[2-[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 5111246
4-[(E)-2-(4-iodophenyl)ethenyl]-N,N-dimethylaniline
CID 10936986
4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 24761597
4-[2-[20-[2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline
CID 123380665
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (CID 6307268) is 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2[O-])cc1.
What is the InChIKey of 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is UEIGXMGVPPDAIP-KLCVKJMQSA-N. The full InChI is InChI=1S/C25H27N3O/c1-26(2)22-14-8-20(9-15-22)12-18-24-6-5-7-25(28(24)29)19-13-21-10-16-23(17-11-21)27(3)4/h5-19H,1-4H3/b18-12+,19-13+.
What are the key properties of 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 385.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-oxidopyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 6307268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).