N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine

C14H18N3+ — CID 166839762

IUPACN-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine
SMILESC/C(=N\Cc1ccccc1)c1n(C)cc[n+]1C
InChIInChI=1S/C14H18N3/c1-12(14-16(2)9-10-17(14)3)15-11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3/q+1/b15-12+
InChIKeyPZIAAGUGTAGDDH-NTCAYCPXSA-N
MW228.32 g/mol
LogP1.86
Rot. Bonds3

About N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine

N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine (PubChem CID 166839762) has the molecular formula C14H18N3+ and a molecular weight of 228.32 g/mol. Its IUPAC name is N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine.

Molecular Properties

Compound NameN-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine
PubChem CID166839762
Molecular FormulaC14H18N3+
Molecular Weight228.32 g/mol
Exact Mass228.15
IUPAC NameN-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine
SMILESC/C(=N\Cc1ccccc1)c1n(C)cc[n+]1C
InChIInChI=1S/C14H18N3/c1-12(14-16(2)9-10-17(14)3)15-11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3/q+1/b15-12+
InChIKeyPZIAAGUGTAGDDH-NTCAYCPXSA-N
XLogP1.86
TPSA21.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine?
The IUPAC name of N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine (CID 166839762) is N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine.
What is the SMILES notation for N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine?
The canonical SMILES for N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine is C/C(=N\Cc1ccccc1)c1n(C)cc[n+]1C.
What is the InChIKey of N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine?
The InChIKey is PZIAAGUGTAGDDH-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H18N3/c1-12(14-16(2)9-10-17(14)3)15-11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3/q+1/b15-12+.
What are the key properties of N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine?
N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine has a molecular weight of 228.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1,3-dimethylimidazol-1-ium-2-yl)ethanimine is sourced from PubChem (CID 166839762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).