1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one

C24H28N5O3+ — CID 54013634

IUPAC1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one
SMILESCN(C)c1ccc(C=Nn2cc[n+](CC(=O)C(C)(C)C)c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H28N5O3/c1-24(2,3)22(30)17-27-14-15-28(23(27)19-8-12-21(13-9-19)29(31)32)25-16-18-6-10-20(11-7-18)26(4)5/h6-16H,17H2,1-5H3/q+1
InChIKeyKUCAGIRVXRHUOZ-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.91
Rot. Bonds7

About 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one

1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one (PubChem CID 54013634) has the molecular formula C24H28N5O3+ and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one
PubChem CID54013634
Molecular FormulaC24H28N5O3+
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one
SMILESCN(C)c1ccc(C=Nn2cc[n+](CC(=O)C(C)(C)C)c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H28N5O3/c1-24(2,3)22(30)17-27-14-15-28(23(27)19-8-12-21(13-9-19)29(31)32)25-16-18-6-10-20(11-7-18)26(4)5/h6-16H,17H2,1-5H3/q+1
InChIKeyKUCAGIRVXRHUOZ-UHFFFAOYSA-N
XLogP3.91
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one
CID 88606626
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
CID 88606460
2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide
CID 70360848
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
CID 88629104
4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 88629455
4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate
CID 88631609
(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713093
N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline
CID 5182249
4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline
CID 22167323
2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
CID 14686834
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
CID 21274030
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
CID 21274024

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one (CID 54013634) is 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one is CN(C)c1ccc(C=Nn2cc[n+](CC(=O)C(C)(C)C)c2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one?
The InChIKey is KUCAGIRVXRHUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N5O3/c1-24(2,3)22(30)17-27-14-15-28(23(27)19-8-12-21(13-9-19)29(31)32)25-16-18-6-10-20(11-7-18)26(4)5/h6-16H,17H2,1-5H3/q+1.
What are the key properties of 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one?
1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one has a molecular weight of 434.52 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 54013634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).