N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine

C21H23N4+ — CID 54169168

IUPACN-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine
SMILESCCCCc1n(N=Cc2ccccc2)cc[n+]1N=Cc1ccccc1
InChIInChI=1S/C21H23N4/c1-2-3-14-21-24(22-17-19-10-6-4-7-11-19)15-16-25(21)23-18-20-12-8-5-9-13-20/h4-13,15-18H,2-3,14H2,1H3/q+1
InChIKeyOTULKXINTCPKLW-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.88
Rot. Bonds7

About N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine

N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine (PubChem CID 54169168) has the molecular formula C21H23N4+ and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine
PubChem CID54169168
Molecular FormulaC21H23N4+
Molecular Weight331.44 g/mol
Exact Mass331.19
IUPAC NameN-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine
SMILESCCCCc1n(N=Cc2ccccc2)cc[n+]1N=Cc1ccccc1
InChIInChI=1S/C21H23N4/c1-2-3-14-21-24(22-17-19-10-6-4-7-11-19)15-16-25(21)23-18-20-12-8-5-9-13-20/h4-13,15-18H,2-3,14H2,1H3/q+1
InChIKeyOTULKXINTCPKLW-UHFFFAOYSA-N
XLogP3.88
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.88
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'}

Analyze N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine?
The IUPAC name of N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine (CID 54169168) is N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine.
What is the SMILES notation for N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine?
The canonical SMILES for N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine is CCCCc1n(N=Cc2ccccc2)cc[n+]1N=Cc1ccccc1.
What is the InChIKey of N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine?
The InChIKey is OTULKXINTCPKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N4/c1-2-3-14-21-24(22-17-19-10-6-4-7-11-19)15-16-25(21)23-18-20-12-8-5-9-13-20/h4-13,15-18H,2-3,14H2,1H3/q+1.
What are the key properties of N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine?
N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine has a molecular weight of 331.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylideneamino)-2-butylimidazol-3-ium-1-yl]-1-phenylmethanimine is sourced from PubChem (CID 54169168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).