4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride

C21H23ClN6O2 — CID 88629455

IUPAC4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
SMILESCCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1/N=C/c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C21H23N6O2.ClH/c1-4-21-25(22-15-17-5-9-19(10-6-17)24(2)3)13-14-26(21)23-16-18-7-11-20(12-8-18)27(28)29;/h5-16H,4H2,1-3H3;1H/q+1;/p-1/b22-15+,23-16+;
InChIKeyBHVRQJGCCBVAAQ-YXEBPMGASA-M
MW426.91 g/mol
LogP0.08
Rot. Bonds7

About 4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride

4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride (PubChem CID 88629455) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride.

Molecular Properties

Compound Name4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
PubChem CID88629455
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
SMILESCCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1/N=C/c1ccc([N+](=O)[O-])cc1.[Cl-]
InChIInChI=1S/C21H23N6O2.ClH/c1-4-21-25(22-15-17-5-9-19(10-6-17)24(2)3)13-14-26(21)23-16-18-7-11-20(12-8-18)27(28)29;/h5-16H,4H2,1-3H3;1H/q+1;/p-1/b22-15+,23-16+;
InChIKeyBHVRQJGCCBVAAQ-YXEBPMGASA-M
XLogP0.08
TPSA79.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 50.08
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

4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 173396563
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride
CID 88629276
4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 57120641
N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride
CID 173387150
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
CID 21274024
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
N-[2-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-morpholin-4-ylphenyl)methanimine chloride
CID 70391158
4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate
CID 88631609
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-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 70394700

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
The IUPAC name of 4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride (CID 88629455) is 4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride.
What is the SMILES notation for 4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
The canonical SMILES for 4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride is CCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1/N=C/c1ccc([N+](=O)[O-])cc1.[Cl-].
What is the InChIKey of 4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
The InChIKey is BHVRQJGCCBVAAQ-YXEBPMGASA-M. The full InChI is InChI=1S/C21H23N6O2.ClH/c1-4-21-25(22-15-17-5-9-19(10-6-17)24(2)3)13-14-26(21)23-16-18-7-11-20(12-8-18)27(28)29;/h5-16H,4H2,1-3H3;1H/q+1;/p-1/b22-15+,23-16+;.
What are the key properties of 4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride?
4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride has a molecular weight of 426.91 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride is sourced from PubChem (CID 88629455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).