3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride

C14H20ClN5 — CID 88629276

IUPAC3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride
SMILESCCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1N.[Cl-]
InChIInChI=1S/C14H20N5.ClH/c1-4-14-18(15)9-10-19(14)16-11-12-5-7-13(8-6-12)17(2)3;/h5-11H,4,15H2,1-3H3;1H/q+1;/p-1/b16-11+;
InChIKeyZUUUONILRFUYBW-YFMOEUEHSA-M
MW293.80 g/mol
LogP-2.00
Rot. Bonds4

About 3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride

3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride (PubChem CID 88629276) has the molecular formula C14H20ClN5 and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride.

Molecular Properties

Compound Name3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride
PubChem CID88629276
Molecular FormulaC14H20ClN5
Molecular Weight293.80 g/mol
Exact Mass293.14
IUPAC Name3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride
SMILESCCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1N.[Cl-]
InChIInChI=1S/C14H20N5.ClH/c1-4-14-18(15)9-10-19(14)16-11-12-5-7-13(8-6-12)17(2)3;/h5-11H,4,15H2,1-3H3;1H/q+1;/p-1/b16-11+;
InChIKeyZUUUONILRFUYBW-YFMOEUEHSA-M
XLogP-2.00
TPSA50.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-2-ethylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 173396563
1-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-3,3-dimethylbutan-2-one bromide
CID 88629104
4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 88629455
N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride
CID 173387150
4-[[2-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 70394700
4-[(E)-(2,3-dimethylimidazol-3-ium-1-yl)iminomethyl]-N,N-dimethylaniline
CID 22167323
4-[(Z)-[3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 57120641
2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 54422920
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
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline
CID 21274031
4-[[2-[2-(dimethylamino)ethenyl]-3-[[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline acetate
CID 88631609

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride?
The IUPAC name of 3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride (CID 88629276) is 3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride.
What is the SMILES notation for 3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride?
The canonical SMILES for 3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride is CCc1n(/N=C/c2ccc(N(C)C)cc2)cc[n+]1N.[Cl-].
What is the InChIKey of 3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride?
The InChIKey is ZUUUONILRFUYBW-YFMOEUEHSA-M. The full InChI is InChI=1S/C14H20N5.ClH/c1-4-14-18(15)9-10-19(14)16-11-12-5-7-13(8-6-12)17(2)3;/h5-11H,4,15H2,1-3H3;1H/q+1;/p-1/b16-11+;.
What are the key properties of 3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride?
3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride has a molecular weight of 293.80 g/mol, XLogP of -2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-amine chloride is sourced from PubChem (CID 88629276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).