4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline

C22H27N6+ — CID 57120641

IUPAC4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
SMILESCc1n(/N=C\c2ccc(N(C)C)cc2)cc[n+]1/N=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C22H27N6/c1-18-27(23-16-19-6-10-21(11-7-19)25(2)3)14-15-28(18)24-17-20-8-12-22(13-9-20)26(4)5/h6-17H,1-5H3/q+1/b23-16-,24-17-
InChIKeySHTRJBPWOHTJFF-KHFFFTKUSA-N
MW375.50 g/mol
LogP2.98
Rot. Bonds6

About 4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline

4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline (PubChem CID 57120641) has the molecular formula C22H27N6+ and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
PubChem CID57120641
Molecular FormulaC22H27N6+
Molecular Weight375.50 g/mol
Exact Mass375.23
IUPAC Name4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
SMILESCc1n(/N=C\c2ccc(N(C)C)cc2)cc[n+]1/N=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C22H27N6/c1-18-27(23-16-19-6-10-21(11-7-19)25(2)3)14-15-28(18)24-17-20-8-12-22(13-9-20)26(4)5/h6-17H,1-5H3/q+1/b23-16-,24-17-
InChIKeySHTRJBPWOHTJFF-KHFFFTKUSA-N
XLogP2.98
TPSA40.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.98
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)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline
CID 22167323
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
N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride
CID 70391152
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
5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine
CID 88629527
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
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride
CID 88629276
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-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline (CID 57120641) is 4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline is Cc1n(/N=C\c2ccc(N(C)C)cc2)cc[n+]1/N=C\c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline?
The InChIKey is SHTRJBPWOHTJFF-KHFFFTKUSA-N. The full InChI is InChI=1S/C22H27N6/c1-18-27(23-16-19-6-10-21(11-7-19)25(2)3)14-15-28(18)24-17-20-8-12-22(13-9-20)26(4)5/h6-17H,1-5H3/q+1/b23-16-,24-17-.
What are the key properties of 4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline?
4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline has a molecular weight of 375.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline is sourced from PubChem (CID 57120641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).