1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one

C22H29N2O+ — CID 169034827

IUPAC1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one
SMILESCc1cc(/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CC(=O)C(C)C
InChIInChI=1S/C22H29N2O/c1-16(2)22(25)15-24-17(3)13-20(14-18(24)4)8-7-19-9-11-21(12-10-19)23(5)6/h7-14,16H,15H2,1-6H3/q+1
InChIKeyDTNQURILRALWSE-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.05
Rot. Bonds6

About 1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one

1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one (PubChem CID 169034827) has the molecular formula C22H29N2O+ and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one
PubChem CID169034827
Molecular FormulaC22H29N2O+
Molecular Weight337.49 g/mol
Exact Mass337.23
IUPAC Name1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one
SMILESCc1cc(/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CC(=O)C(C)C
InChIInChI=1S/C22H29N2O/c1-16(2)22(25)15-24-17(3)13-20(14-18(24)4)8-7-19-9-11-21(12-10-19)23(5)6/h7-14,16H,15H2,1-6H3/q+1
InChIKeyDTNQURILRALWSE-UHFFFAOYSA-N
XLogP4.05
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
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-[(E)-2-[3-bromo-5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 10895598
N,N-dimethyl-4-[(E)-2-[4-methyl-3-(3-methylbutyl)-1,3-thiazol-3-ium-2-yl]ethenyl]aniline
CID 10275128
4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 99649280
(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39399219
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hydroxybenzoic acid
CID 59595410
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
3-[4-(dimethylamino)phenyl]prop-2-en-1-ol
CID 53395716
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one (CID 169034827) is 1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one is Cc1cc(/C=C/c2ccc(N(C)C)cc2)cc(C)[n+]1CC(=O)C(C)C.
What is the InChIKey of 1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one?
The InChIKey is DTNQURILRALWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2O/c1-16(2)22(25)15-24-17(3)13-20(14-18(24)4)8-7-19-9-11-21(12-10-19)23(5)6/h7-14,16H,15H2,1-6H3/q+1.
What are the key properties of 1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one?
1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one has a molecular weight of 337.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,6-dimethylpyridin-1-ium-1-yl]-3-methylbutan-2-one is sourced from PubChem (CID 169034827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).