4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline

C14H19N4+ — CID 22167323

IUPAC4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline
SMILESCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1C
InChIInChI=1S/C14H19N4/c1-12-17(4)9-10-18(12)15-11-13-5-7-14(8-6-13)16(2)3/h5-11H,1-4H3/q+1/b15-11+
InChIKeyYRAVKDOAMYYFAD-RVDMUPIBSA-N
MW243.33 g/mol
LogP1.57
Rot. Bonds3

About 4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline

4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline (PubChem CID 22167323) has the molecular formula C14H19N4+ and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline
PubChem CID22167323
Molecular FormulaC14H19N4+
Molecular Weight243.33 g/mol
Exact Mass243.16
IUPAC Name4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline
SMILESCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1C
InChIInChI=1S/C14H19N4/c1-12-17(4)9-10-18(12)15-11-13-5-7-14(8-6-13)16(2)3/h5-11H,1-4H3/q+1/b15-11+
InChIKeyYRAVKDOAMYYFAD-RVDMUPIBSA-N
XLogP1.57
TPSA24.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 57120641
(E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine
CID 22167387
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-[[3-[[4-(dimethylamino)phenyl]methylideneamino]-5-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 54207494
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 chloride
CID 88629359
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-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylphenyl)imidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
CID 88606460
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
CID 88629104
4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate
CID 88631609
N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride
CID 173387150

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline (CID 22167323) is 4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline is Cc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1C.
What is the InChIKey of 4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline?
The InChIKey is YRAVKDOAMYYFAD-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H19N4/c1-12-17(4)9-10-18(12)15-11-13-5-7-14(8-6-13)16(2)3/h5-11H,1-4H3/q+1/b15-11+.
What are the key properties of 4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline?
4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline has a molecular weight of 243.33 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline is sourced from PubChem (CID 22167323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).