(E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine

C12H14N3+ — CID 22167387

IUPAC(E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine
SMILESCc1n(/N=C/c2ccccc2)cc[n+]1C
InChIInChI=1S/C12H14N3/c1-11-14(2)8-9-15(11)13-10-12-6-4-3-5-7-12/h3-10H,1-2H3/q+1/b13-10+
InChIKeyBMONGLTVGKLXAV-JLHYYAGUSA-N
MW200.27 g/mol
LogP1.50
Rot. Bonds2

About (E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine

(E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine (PubChem CID 22167387) has the molecular formula C12H14N3+ and a molecular weight of 200.27 g/mol. Its IUPAC name is (E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine.

Molecular Properties

Compound Name(E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine
PubChem CID22167387
Molecular FormulaC12H14N3+
Molecular Weight200.27 g/mol
Exact Mass200.12
IUPAC Name(E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine
SMILESCc1n(/N=C/c2ccccc2)cc[n+]1C
InChIInChI=1S/C12H14N3/c1-11-14(2)8-9-15(11)13-10-12-6-4-3-5-7-12/h3-10H,1-2H3/q+1/b13-10+
InChIKeyBMONGLTVGKLXAV-JLHYYAGUSA-N
XLogP1.50
TPSA21.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine
CID 54169168
(E)-N-[3-[(E)-benzylideneamino]-2-methylsulfanylimidazol-3-ium-1-yl]-1-phenylmethanimine tetrafluoroborate
CID 22167374
4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 57120641
(Z)-1-phenyl-N-pyrrol-1-ylmethanimine
CID 5374198
N-[2-methyl-3-[(4-pyrrolidin-1-ylphenyl)methylideneamino]imidazol-3-ium-1-yl]-1-(4-pyrrolidin-1-ylphenyl)methanimine chloride
CID 70391152
N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine
CID 54336771
3-[(E)-benzylideneamino]-1,3-oxazol-2-one
CID 18529193
(E)-N-(4-methylimidazol-1-yl)-1-phenylmethanimine
CID 19862556
ethane;N-methyl-1-phenylmethanimine
CID 90887000
N-[3-(4-tert-butylphenyl)-1,2,4-triazol-4-yl]-1-phenylmethanimine
CID 150566362
1-(benzylideneamino)-4,6-dimethylpyridin-2-one
CID 909651

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine?
The IUPAC name of (E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine (CID 22167387) is (E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine.
What is the SMILES notation for (E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine?
The canonical SMILES for (E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine is Cc1n(/N=C/c2ccccc2)cc[n+]1C.
What is the InChIKey of (E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine?
The InChIKey is BMONGLTVGKLXAV-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H14N3/c1-11-14(2)8-9-15(11)13-10-12-6-4-3-5-7-12/h3-10H,1-2H3/q+1/b13-10+.
What are the key properties of (E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine?
(E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine has a molecular weight of 200.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine is sourced from PubChem (CID 22167387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).