N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine

C17H15N4+ — CID 54336771

IUPACN-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine
SMILESC(=Nn1cc[n+](N=Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C17H15N4/c1-3-7-16(8-4-1)13-18-20-11-12-21(15-20)19-14-17-9-5-2-6-10-17/h1-15H/q+1
InChIKeyTWAGQWCLGPGTCM-UHFFFAOYSA-N
MW275.34 g/mol
LogP2.54
Rot. Bonds4

About N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine

N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine (PubChem CID 54336771) has the molecular formula C17H15N4+ and a molecular weight of 275.34 g/mol. Its IUPAC name is N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine
PubChem CID54336771
Molecular FormulaC17H15N4+
Molecular Weight275.34 g/mol
Exact Mass275.13
IUPAC NameN-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine
SMILESC(=Nn1cc[n+](N=Cc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C17H15N4/c1-3-7-16(8-4-1)13-18-20-11-12-21(15-20)19-14-17-9-5-2-6-10-17/h1-15H/q+1
InChIKeyTWAGQWCLGPGTCM-UHFFFAOYSA-N
XLogP2.54
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]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
4-[(E)-[3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline;hydron;carbonate
CID 21274030
(Z)-1-phenyl-N-pyrrol-1-ylmethanimine
CID 5374198
(E)-N-(2,3-dimethylimidazol-3-ium-1-yl)-1-phenylmethanimine
CID 22167387
(E)-1-(4-fluorophenyl)-N-pyridin-1-ium-1-ylmethanimine
CID 177422243
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
methyl sulfate;(Z)-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)-1-phenylmethanimine
CID 45048588
(E)-N-(4-methylimidazol-1-yl)-1-phenylmethanimine
CID 19862556
(Z)-1-(4-phenylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5425371
N,1-diphenylmethanimine
CID 10858

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine?
The IUPAC name of N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine (CID 54336771) is N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine.
What is the SMILES notation for N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine?
The canonical SMILES for N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine is C(=Nn1cc[n+](N=Cc2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine?
The InChIKey is TWAGQWCLGPGTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N4/c1-3-7-16(8-4-1)13-18-20-11-12-21(15-20)19-14-17-9-5-2-6-10-17/h1-15H/q+1.
What are the key properties of N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine?
N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine has a molecular weight of 275.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylideneamino)imidazol-3-ium-1-yl]-1-phenylmethanimine is sourced from PubChem (CID 54336771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).