2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone

C25H31N4O4+ — CID 54422920

IUPAC2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCCc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1CC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H31N4O4/c1-7-24-28(12-13-29(24)26-16-18-8-10-20(11-9-18)27(2)3)17-21(30)19-14-22(31-4)25(33-6)23(15-19)32-5/h8-16H,7,17H2,1-6H3/q+1
InChIKeyWCBARTQKCKWCGY-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.19
Rot. Bonds10

About 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone

2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 54422920) has the molecular formula C25H31N4O4+ and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID54422920
Molecular FormulaC25H31N4O4+
Molecular Weight451.55 g/mol
Exact Mass451.23
IUPAC Name2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCCc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1CC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C25H31N4O4/c1-7-24-28(12-13-29(24)26-16-18-8-10-20(11-9-18)27(2)3)17-21(30)19-14-22(31-4)25(33-6)23(15-19)32-5/h8-16H,7,17H2,1-6H3/q+1
InChIKeyWCBARTQKCKWCGY-UHFFFAOYSA-N
XLogP3.19
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 70394700
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
CID 88629104
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
2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methoxyphenyl)imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone bromide
CID 70360848
2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 72739034
(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14256100
N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride
CID 173387150
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
CID 88606460
4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 88629455
N,N-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 54188943
N-[4-[[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435593

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone (CID 54422920) is 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone is CCc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1CC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is WCBARTQKCKWCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N4O4/c1-7-24-28(12-13-29(24)26-16-18-8-10-20(11-9-18)27(2)3)17-21(30)19-14-22(31-4)25(33-6)23(15-19)32-5/h8-16H,7,17H2,1-6H3/q+1.
What are the key properties of 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone?
2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 451.55 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 54422920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).