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

C25H31BrN4O — CID 88606460

IUPAC1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
SMILESCc1ccc(-c2n(/N=C/c3ccc(N(C)C)cc3)cc[n+]2CC(=O)C(C)(C)C)cc1.[Br-]
InChIInChI=1S/C25H31N4O.BrH/c1-19-7-11-21(12-8-19)24-28(18-23(30)25(2,3)4)15-16-29(24)26-17-20-9-13-22(14-10-20)27(5)6;/h7-17H,18H2,1-6H3;1H/q+1;/p-1/b26-17+;
InChIKeyKCAKNYFBLCZXEQ-VOGLITBBSA-M
MW483.45 g/mol
LogP1.32
Rot. Bonds6

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

1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide (PubChem CID 88606460) has the molecular formula C25H31BrN4O and a molecular weight of 483.45 g/mol. Its IUPAC name is 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide.

Molecular Properties

Compound Name1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
PubChem CID88606460
Molecular FormulaC25H31BrN4O
Molecular Weight483.45 g/mol
Exact Mass482.17
IUPAC Name1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
SMILESCc1ccc(-c2n(/N=C/c3ccc(N(C)C)cc3)cc[n+]2CC(=O)C(C)(C)C)cc1.[Br-]
InChIInChI=1S/C25H31N4O.BrH/c1-19-7-11-21(12-8-19)24-28(18-23(30)25(2,3)4)15-16-29(24)26-17-20-9-13-22(14-10-20)27(5)6;/h7-17H,18H2,1-6H3;1H/q+1;/p-1/b26-17+;
InChIKeyKCAKNYFBLCZXEQ-VOGLITBBSA-M
XLogP1.32
TPSA41.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 51.32
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'}

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Related Compounds

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
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
CID 88629104
2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide
CID 70360848
4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline
CID 22167323
4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 57120641
2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 54422920
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride
CID 88629276
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
CID 21274024
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-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 173396563
4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate
CID 88631609

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide?
The IUPAC name of 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide (CID 88606460) is 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide.
What is the SMILES notation for 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide?
The canonical SMILES for 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide is Cc1ccc(-c2n(/N=C/c3ccc(N(C)C)cc3)cc[n+]2CC(=O)C(C)(C)C)cc1.[Br-].
What is the InChIKey of 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide?
The InChIKey is KCAKNYFBLCZXEQ-VOGLITBBSA-M. The full InChI is InChI=1S/C25H31N4O.BrH/c1-19-7-11-21(12-8-19)24-28(18-23(30)25(2,3)4)15-16-29(24)26-17-20-9-13-22(14-10-20)27(5)6;/h7-17H,18H2,1-6H3;1H/q+1;/p-1/b26-17+;.
What are the key properties of 1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide?
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide has a molecular weight of 483.45 g/mol, XLogP of 1.32, 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-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide is sourced from PubChem (CID 88606460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).