4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride

C21H25ClN6 — CID 88629359

IUPAC4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
SMILESCN(C)c1ccc(/C=N/n2cc[n+](/N=C/c3ccc(N(C)C)cc3)c2)cc1.[Cl-]
InChIInChI=1S/C21H25N6.ClH/c1-24(2)20-9-5-18(6-10-20)15-22-26-13-14-27(17-26)23-16-19-7-11-21(12-8-19)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1/b22-15+,23-16+;
InChIKeyCSAKFYLUALLCPL-YXEBPMGASA-M
MW396.93 g/mol
LogP-0.32
Rot. Bonds6

About 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride

4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride (PubChem CID 88629359) has the molecular formula C21H25ClN6 and a molecular weight of 396.93 g/mol. Its IUPAC name is 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride.

Molecular Properties

Compound Name4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
PubChem CID88629359
Molecular FormulaC21H25ClN6
Molecular Weight396.93 g/mol
Exact Mass396.18
IUPAC Name4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
SMILESCN(C)c1ccc(/C=N/n2cc[n+](/N=C/c3ccc(N(C)C)cc3)c2)cc1.[Cl-]
InChIInChI=1S/C21H25N6.ClH/c1-24(2)20-9-5-18(6-10-20)15-22-26-13-14-27(17-26)23-16-19-7-11-21(12-8-19)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1/b22-15+,23-16+;
InChIKeyCSAKFYLUALLCPL-YXEBPMGASA-M
XLogP-0.32
TPSA40.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 21274031
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
CID 21274030
N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine
CID 54336771
4-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 54207494
4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 57120641
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 173396563
4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline
CID 22167323
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)-[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
4-[(E)-carbazol-9-yliminomethyl]-N,N-dimethylaniline
CID 6872335

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
The IUPAC name of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride (CID 88629359) is 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride.
What is the SMILES notation for 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
The canonical SMILES for 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride is CN(C)c1ccc(/C=N/n2cc[n+](/N=C/c3ccc(N(C)C)cc3)c2)cc1.[Cl-].
What is the InChIKey of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
The InChIKey is CSAKFYLUALLCPL-YXEBPMGASA-M. The full InChI is InChI=1S/C21H25N6.ClH/c1-24(2)20-9-5-18(6-10-20)15-22-26-13-14-27(17-26)23-16-19-7-11-21(12-8-19)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1/b22-15+,23-16+;.
What are the key properties of 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride has a molecular weight of 396.93 g/mol, XLogP of -0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride is sourced from PubChem (CID 88629359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).