1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide

C20H29BrN4O — CID 88629104

IUPAC1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
SMILESCCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1CC(=O)C(C)(C)C.[Br-]
InChIInChI=1S/C20H29N4O.BrH/c1-7-19-23(15-18(25)20(2,3)4)12-13-24(19)21-14-16-8-10-17(11-9-16)22(5)6;/h8-14H,7,15H2,1-6H3;1H/q+1;/p-1/b21-14+;
InChIKeyUAEXCHHYXAMBRO-UNLLECTCSA-M
MW421.38 g/mol
LogP-0.09
Rot. Bonds6

About 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide

1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide (PubChem CID 88629104) has the molecular formula C20H29BrN4O and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide.

Molecular Properties

Compound Name1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
PubChem CID88629104
Molecular FormulaC20H29BrN4O
Molecular Weight421.38 g/mol
Exact Mass420.15
IUPAC Name1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
SMILESCCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1CC(=O)C(C)(C)C.[Br-]
InChIInChI=1S/C20H29N4O.BrH/c1-7-19-23(15-18(25)20(2,3)4)12-13-24(19)21-14-16-8-10-17(11-9-16)22(5)6;/h8-14H,7,15H2,1-6H3;1H/q+1;/p-1/b21-14+;
InChIKeyUAEXCHHYXAMBRO-UNLLECTCSA-M
XLogP-0.09
TPSA41.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 54422920
1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one
CID 54013634
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one
CID 88606626
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride
CID 88629276
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 173396563
4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 70394700
N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride
CID 173387150
1-(3-amino-2-ethylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
CID 70391387
4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 88629455
4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline
CID 22167323
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-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide?
The IUPAC name of 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide (CID 88629104) is 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide.
What is the SMILES notation for 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide?
The canonical SMILES for 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide is CCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1CC(=O)C(C)(C)C.[Br-].
What is the InChIKey of 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide?
The InChIKey is UAEXCHHYXAMBRO-UNLLECTCSA-M. The full InChI is InChI=1S/C20H29N4O.BrH/c1-7-19-23(15-18(25)20(2,3)4)12-13-24(19)21-14-16-8-10-17(11-9-16)22(5)6;/h8-14H,7,15H2,1-6H3;1H/q+1;/p-1/b21-14+;.
What are the key properties of 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide?
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide has a molecular weight of 421.38 g/mol, XLogP of -0.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide is sourced from PubChem (CID 88629104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).