N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride

C21H23ClN5+ — CID 173387150

IUPACN-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride
SMILESCCc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1N=C(Cl)c1ccccc1
InChIInChI=1S/C21H23ClN5/c1-4-20-26(23-16-17-10-12-19(13-11-17)25(2)3)14-15-27(20)24-21(22)18-8-6-5-7-9-18/h5-16H,4H2,1-3H3/q+1
InChIKeyRPOFEDJJXOWKEC-UHFFFAOYSA-N
MW380.90 g/mol
LogP3.73
Rot. Bonds6

About N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride

N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride (PubChem CID 173387150) has the molecular formula C21H23ClN5+ and a molecular weight of 380.90 g/mol. Its IUPAC name is N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride.

Molecular Properties

Compound NameN-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride
PubChem CID173387150
Molecular FormulaC21H23ClN5+
Molecular Weight380.90 g/mol
Exact Mass380.16
IUPAC NameN-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride
SMILESCCc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1N=C(Cl)c1ccccc1
InChIInChI=1S/C21H23ClN5/c1-4-20-26(23-16-17-10-12-19(13-11-17)25(2)3)14-15-27(20)24-21(22)18-8-6-5-7-9-18/h5-16H,4H2,1-3H3/q+1
InChIKeyRPOFEDJJXOWKEC-UHFFFAOYSA-N
XLogP3.73
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 53.73
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride?
The IUPAC name of N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride (CID 173387150) is N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride.
What is the SMILES notation for N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride?
The canonical SMILES for N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride is CCc1n(N=Cc2ccc(N(C)C)cc2)cc[n+]1N=C(Cl)c1ccccc1.
What is the InChIKey of N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride?
The InChIKey is RPOFEDJJXOWKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN5/c1-4-20-26(23-16-17-10-12-19(13-11-17)25(2)3)14-15-27(20)24-21(22)18-8-6-5-7-9-18/h5-16H,4H2,1-3H3/q+1.
What are the key properties of N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride?
N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride has a molecular weight of 380.90 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]benzenecarboximidoyl chloride is sourced from PubChem (CID 173387150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).